Density Functional Theory Study on Subtriazaporphyrin Derivatives: Dipolar/Octupolar Contribution to the Second-Order Nonlinear Optical Activity
Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the...
Saved in:
| Published in | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 116; no. 41; pp. 10249 - 10256 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
18.10.2012
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 1089-5639 1520-5215 1520-5215 |
| DOI | 10.1021/jp3079293 |
Cover
| Abstract | Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (βHRS). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of βHRS. |
|---|---|
| AbstractList | Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (β(HRS)). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of β(HRS). Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (β(HRS)). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of β(HRS).Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (β(HRS)). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of β(HRS). Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (βHRS). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of βHRS. Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient ( beta sub(HRS)). The octupolar and dipolar contributions are theoretically separated, rendering it possible to control the dipolar/octupolar second-order NLO contribution ratio by changing the number and orientation of the peripheral fused benzene moieties. In addition, both the dispersion and solvent effect were also revealed to lead to the enhancement of beta sub(HRS). |
| Author | Zhang, Lijuan Zhao, Luyang Bian, Yongzhong Li, Wenjun Qi, Dongdong Chen, Chao |
| AuthorAffiliation | University of Science and Technology Beijing |
| AuthorAffiliation_xml | – name: University of Science and Technology Beijing |
| Author_xml | – sequence: 1 givenname: Lijuan surname: Zhang fullname: Zhang, Lijuan – sequence: 2 givenname: Dongdong surname: Qi fullname: Qi, Dongdong – sequence: 3 givenname: Luyang surname: Zhao fullname: Zhao, Luyang – sequence: 4 givenname: Chao surname: Chen fullname: Chen, Chao – sequence: 5 givenname: Yongzhong surname: Bian fullname: Bian, Yongzhong email: yzbian@ustb.edu.cn, wjli@sas.ustb.edu.cn – sequence: 6 givenname: Wenjun surname: Li fullname: Li, Wenjun email: yzbian@ustb.edu.cn, wjli@sas.ustb.edu.cn |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/23020115$$D View this record in MEDLINE/PubMed |
| BookMark | eNqFkU1vEzEQhi1URD_gwB9AviDRwxJ_bmxuVdICUkUOKeeV1ztRHG3sxfZGWn4FPxmHlB5QJU4zh-edmXfeS3TmgweE3lLykRJGZ7uBk7lmmr9AF1QyUklG5VnpidKVrLk-R5cp7QghlDPxCp0zThihVF6gX0vwyeUJ343eZhe86fHDFkKc8DqP3YSDx-uxzdGZn2YIcdhO0Xm8hOgOJrsDpE946YbQmzhb2Tz-6fAi-KJox-NAnAPOW8BrsMF31Sp2EPG34HvnoaCrITtblt6U7YdyyGv0cmP6BG8e6xX6fnf7sPhS3a8-f13c3FeGC5WLQw11126UrYVVAKqTqvhjNRjDqKCdnAupLRSjYs6UbbmV0Gmpaq46zhS_Qh9Oc4cYfoyQcrN3yULfGw9hTA2dSy60EJT-Hy2MVoQLVtB3j-jY7qFrhuj2Jk7N34cX4PoE2BhSirB5QihpjmE2T2EWdvYPa102x5_maFz_rOL9SWFsanZhjCXO9Az3G4c4rek |
| CitedBy_id | crossref_primary_10_1039_C5RA12577D crossref_primary_10_1016_j_comptc_2020_112915 crossref_primary_10_1016_j_cplett_2024_141834 crossref_primary_10_1021_acsanm_3c03051 crossref_primary_10_1007_s00894_015_2650_0 crossref_primary_10_1039_C6QI00147E crossref_primary_10_1016_j_orgel_2019_04_021 crossref_primary_10_1039_C8TC05392H crossref_primary_10_1021_acsomega_4c09074 crossref_primary_10_47262_SL_9_2_132021008 crossref_primary_10_1007_s00894_019_4068_6 crossref_primary_10_1016_j_jmgm_2018_02_019 crossref_primary_10_1016_j_saa_2022_122227 crossref_primary_10_1021_jp5103127 crossref_primary_10_1002_qua_26235 crossref_primary_10_1039_D1CP02565A crossref_primary_10_1016_j_molstruc_2020_128364 crossref_primary_10_1016_j_molliq_2023_123587 crossref_primary_10_1080_00268976_2018_1489081 crossref_primary_10_1016_j_molliq_2022_120652 crossref_primary_10_1016_j_molstruc_2020_129659 crossref_primary_10_1021_acs_jpcc_6b13035 crossref_primary_10_1016_j_dyepig_2014_03_007 crossref_primary_10_1142_S1088424618500128 crossref_primary_10_1016_j_comptc_2024_114734 crossref_primary_10_1142_S1088424614500539 crossref_primary_10_1002_cphc_201500082 crossref_primary_10_1021_acs_jpcc_0c05980 crossref_primary_10_1142_S1088424613500855 crossref_primary_10_1016_j_ica_2020_119838 crossref_primary_10_1016_j_surfin_2025_106059 crossref_primary_10_1039_D0NJ02454F crossref_primary_10_1039_D1NJ01901E crossref_primary_10_1021_jp400185a crossref_primary_10_1039_C8NJ00360B crossref_primary_10_1039_D2NJ06185F crossref_primary_10_1007_s40242_021_1090_x crossref_primary_10_1039_D3NJ04885C crossref_primary_10_1021_acs_inorgchem_0c03453 crossref_primary_10_1021_acs_jpca_0c03166 crossref_primary_10_1142_S0219633615500078 crossref_primary_10_1016_j_ijleo_2023_171199 crossref_primary_10_1016_j_cplett_2023_140807 crossref_primary_10_1039_C8TC02146E crossref_primary_10_1002_qua_26856 crossref_primary_10_1021_cr400088w crossref_primary_10_1016_j_comptc_2024_114907 crossref_primary_10_1016_j_saa_2025_125754 crossref_primary_10_1021_acs_jpca_2c04380 crossref_primary_10_1021_acsomega_4c04240 crossref_primary_10_1039_C4RA04548C crossref_primary_10_1016_j_dyepig_2014_01_031 crossref_primary_10_1016_j_apsusc_2020_145544 crossref_primary_10_1016_j_cplett_2015_10_054 crossref_primary_10_1002_cphc_202300060 crossref_primary_10_1016_j_comptc_2024_114636 crossref_primary_10_1080_00268976_2018_1543902 crossref_primary_10_1007_s00894_015_2750_x |
| Cites_doi | 10.1016/S0301-0104(99)00078-6 10.1021/jp111797n 10.1016/j.cplett.2006.04.112 10.1016/j.theochem.2005.01.018 10.1021/jp1056804 10.1021/jp109256k 10.1063/1.3689445 10.1002/qua.22006 10.1021/cr00025a003 10.1021/ja211064a 10.1021/ja983325c 10.1021/jp908073z 10.1016/j.jmgm.2010.12.006 10.1021/jp204740d 10.1039/b924241d 10.1021/ja302395f 10.1021/ja105600t 10.1021/ja101081q 10.1021/jp103556c 10.1021/jp7117554 10.1021/ja9533050 10.1021/jp020711e 10.1039/b806561f 10.1021/jp045322u 10.1021/cr00025a002 10.1021/ic9004906 10.1021/jp110412n 10.1063/1.3675848 10.1021/jp302623q 10.1021/jp073386+ 10.1002/cjoc.201200643 10.1002/chem.201001727 10.1039/b906361g 10.1021/ja2056566 10.1021/ja980508q 10.1021/jp902575s 10.1021/jp302276w 10.1038/374339a0 10.1039/b502359a 10.1021/jo991843f 10.1021/ja105864r 10.1021/jp9117503 10.1146/annurev-physchem-032511-143803 10.1021/jp074567e 10.1021/jp9100637 10.1002/1521-3773(20020715)41:14<2561::AID-ANIE2561>3.0.CO;2-3 10.1021/jp061452m 10.1021/jp711511t 10.1039/C0CP01572E 10.1002/anie.201007240 10.1021/jp2069336 10.1021/ct2005424 10.1021/jp909089x 10.1063/1.1728092 10.1021/ja962968u 10.1002/qua.20710 10.1002/chem.200801967 10.1021/jp208963a 10.1021/jp100827k 10.1021/jp064167b 10.1016/j.cplett.2004.06.011 10.1201/9781420070736 10.1021/jp993839d 10.1021/cr0101454 10.1063/1.1688752 10.1021/jp0754839 10.1021/ja2052667 10.1021/cr900335q |
| ContentType | Journal Article |
| Copyright | Copyright © 2012 American
Chemical Society |
| Copyright_xml | – notice: Copyright © 2012 American Chemical Society |
| DBID | AAYXX CITATION CGR CUY CVF ECM EIF NPM 7X8 7SR 7U5 8BQ 8FD JG9 L7M |
| DOI | 10.1021/jp3079293 |
| DatabaseName | CrossRef Medline MEDLINE MEDLINE (Ovid) MEDLINE MEDLINE PubMed MEDLINE - Academic Engineered Materials Abstracts Solid State and Superconductivity Abstracts METADEX Technology Research Database Materials Research Database Advanced Technologies Database with Aerospace |
| DatabaseTitle | CrossRef MEDLINE Medline Complete MEDLINE with Full Text PubMed MEDLINE (Ovid) MEDLINE - Academic Materials Research Database Engineered Materials Abstracts Solid State and Superconductivity Abstracts Technology Research Database Advanced Technologies Database with Aerospace METADEX |
| DatabaseTitleList | MEDLINE MEDLINE - Academic Materials Research Database |
| Database_xml | – sequence: 1 dbid: NPM name: PubMed url: https://proxy.k.utb.cz/login?url=http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database – sequence: 2 dbid: EIF name: MEDLINE url: https://proxy.k.utb.cz/login?url=https://www.webofscience.com/wos/medline/basic-search sourceTypes: Index Database |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1520-5215 |
| EndPage | 10256 |
| ExternalDocumentID | 23020115 10_1021_jp3079293 e85386986 |
| Genre | Research Support, Non-U.S. Gov't Journal Article |
| GroupedDBID | - .K2 02 123 29L 4.4 53G 55A 5VS 7~N 85S 8RP AABXI ABFLS ABMVS ABPPZ ABPTK ABUCX ACGFS ACNCT ACS AEESW AENEX AFEFF ALMA_UNASSIGNED_HOLDINGS AQSVZ BAANH CJ0 CS3 D0L DU5 EBS ED ED~ EJD F20 F5P GNL IH9 IHE JG JG~ K2 LG6 PZZ RNS ROL TAE TN5 UI2 UKR UPT VF5 VG9 VQA W1F WH7 X YZZ ZHY --- -~X .DC AAYXX ABBLG ABJNI ABLBI ABQRX ACBEA ADHLV AHGAQ CITATION CUPRZ GGK XSW YQT ~02 CGR CUY CVF ECM EIF NPM 7X8 7SR 7U5 8BQ 8FD JG9 L7M |
| ID | FETCH-LOGICAL-a348t-529e6dbf8c64c8ee8d5800026eaa2141d57459ce3024728cb3c5ed958638d3283 |
| IEDL.DBID | ACS |
| ISSN | 1089-5639 1520-5215 |
| IngestDate | Fri Jul 11 06:09:39 EDT 2025 Fri Jul 11 03:48:15 EDT 2025 Mon Jul 21 06:03:29 EDT 2025 Tue Jul 01 01:27:06 EDT 2025 Thu Apr 24 22:50:57 EDT 2025 Thu Aug 27 13:50:16 EDT 2020 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 41 |
| Language | English |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-a348t-529e6dbf8c64c8ee8d5800026eaa2141d57459ce3024728cb3c5ed958638d3283 |
| Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| PMID | 23020115 |
| PQID | 1113980342 |
| PQPubID | 23479 |
| PageCount | 8 |
| ParticipantIDs | proquest_miscellaneous_1753494411 proquest_miscellaneous_1113980342 pubmed_primary_23020115 crossref_primary_10_1021_jp3079293 crossref_citationtrail_10_1021_jp3079293 acs_journals_10_1021_jp3079293 |
| ProviderPackageCode | JG~ 55A AABXI GNL VF5 7~N VG9 W1F ACS AEESW AFEFF .K2 ABMVS ABUCX IH9 BAANH AQSVZ ED~ UI2 CITATION AAYXX |
| PublicationCentury | 2000 |
| PublicationDate | 2012-10-18 |
| PublicationDateYYYYMMDD | 2012-10-18 |
| PublicationDate_xml | – month: 10 year: 2012 text: 2012-10-18 day: 18 |
| PublicationDecade | 2010 |
| PublicationPlace | United States |
| PublicationPlace_xml | – name: United States |
| PublicationTitle | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| PublicationTitleAlternate | J. Phys. Chem. A |
| PublicationYear | 2012 |
| Publisher | American Chemical Society |
| Publisher_xml | – name: American Chemical Society |
| References | Rojo G. (ref7/cit7a) 1999; 245 Peach M. J. G. (ref54/cit54) 2007; 111 Claessens C. G. (ref21/cit21) 2002; 41 Wan L. (ref43/cit43) 2011; 13 Castet F. (ref38/cit38) 2012; 136 Claessens C. G. (ref31/cit31) 2005; 109 Plaquet A. (ref35/cit35) 2008; 10 Frisch M. J. (ref57/cit57) 2009 Champagne B. (ref47/cit47) 2000; 104 Wang J. (ref46/cit46b) 2010; 114 Ferrighi L. (ref55/cit55a) 2006; 425 Valore A. (ref15/cit15) 2010; 132 Guilleme J. (ref23/cit23) 2011; 50 Zhao L. (ref27/cit27b) 2012; 30 Qi D. (ref44/cit44a) 2011; 115 Dini D. (ref28/cit28a) 2005 Zhang L. (ref45/cit45) 2011; 29 Zhang L. (ref56/cit56) 2010; 114 Quintiliani M. (ref12/cit12b) 2010; 114 Mançois F. (ref36/cit36) 2009; 15 Ray P. C. (ref5/cit5) 2010; 110 Claessens C. G. (ref20/cit20) 2002; 102 Bogdan E. (ref37/cit37b) 2010; 114 Maya E. M. (ref7/cit7b) 2000; 65 Sastre A. (ref29/cit29a) 1996; 118 Bersohn R. (ref40/cit40) 1966; 45 Zhang C.-C. (ref51/cit51) 2011; 115 Qi D. (ref44/cit44b) 2010; 114 Kobayashi N. (ref19/cit19) 1999; 121 Shimizu S. (ref24/cit24) 2011; 133 Prasad P. N. (ref1/cit1) 1991 Torrent-Sucarrat M. (ref53/cit53) 2011; 7 Sainudeen Z. (ref62/cit62) 2005; 105 Mançois F. (ref33/cit33) 2007; 111 Plaquet A. (ref34/cit34) 2008; 112 Bossi A. (ref60/cit60) 2008; 112 Martín G. (ref30/cit30) 2002; 106 Guillaume M. (ref32/cit32) 2007; 111 Zyss J. (ref12/cit12a) 1994; 94 Liu C.-G. (ref8/cit8a) 2009; 48 Leang S. S. (ref42/cit42) 2012; 136 Zhou Z.-J. (ref10/cit10) 2011; 17 Vancoillie S. (ref26/cit26) 2012; 116 Hu Y.-Y. (ref50/cit50) 2011; 115 Verbiest T. (ref4/cit4) 2009 Muhammad S. (ref8/cit8b) 2010; 12 del Rey B. (ref29/cit29b) 1998; 120 Wang Z. (ref46/cit46a) 2009; 113 Zhang C.-Z. (ref9/cit9) 2010; 114 González-Rodríguez D. (ref22/cit22) 2010; 132 Tsurumaki E. (ref25/cit25) 2011; 133 Albert I. D. L. (ref6/cit6) 1997; 119 Solomon R. V. (ref11/cit11) 2012; 116 Asselberghs I. (ref17/cit17) 2006; 110 Zyss J. (ref2/cit2a) 1994 Baev A. (ref55/cit55b) 2006; 110 Liu C.-G. (ref52/cit52) 2011; 115 Qi D. (ref27/cit27a) 2010; 114 Bogdan E. (ref37/cit37a) 2010; 114 Xu H.-L. (ref59/cit59) 2011; 115 Nalwa H. S. (ref3/cit3) 2001; 9 Campo J. (ref14/cit14) 2010; 132 Yang Y. J. (ref28/cit28b) 2005; 725 Champagne B. (ref39/cit39) 2012; 134 Casida M. E. (ref41/cit41) 2012; 63 Yang G. (ref61/cit61) 2009; 109 Kima H. M. (ref16/cit16) 2009; 19 Burland D. M. (ref2/cit2b) 1994; 94 Yanai T. (ref49/cit49) 2004; 393 Ayhan M. M. (ref13/cit13) 2012; 134 Dhenaut C. (ref18/cit18) 1995; 374 Qi D. (ref58/cit58) 2012 Tawada Y. (ref48/cit48) 2004; 120 |
| References_xml | – volume: 245 start-page: 27 year: 1999 ident: ref7/cit7a publication-title: Chem. Phys. doi: 10.1016/S0301-0104(99)00078-6 – volume: 115 start-page: 6024 year: 2011 ident: ref52/cit52 publication-title: J. Phys. Chem. C doi: 10.1021/jp111797n – volume: 425 start-page: 267 year: 2006 ident: ref55/cit55a publication-title: Chem. Phys. Lett. doi: 10.1016/j.cplett.2006.04.112 – volume-title: Gaussian 09 year: 2009 ident: ref57/cit57 – volume: 725 start-page: 127 year: 2005 ident: ref28/cit28b publication-title: J. Mol. Struct. doi: 10.1016/j.theochem.2005.01.018 – volume: 114 start-page: 8474 year: 2010 ident: ref37/cit37a publication-title: J. Phys. Chem. A doi: 10.1021/jp1056804 – volume: 114 start-page: 13411 year: 2010 ident: ref44/cit44b publication-title: J. Phys. Chem. A doi: 10.1021/jp109256k – volume: 136 start-page: 104101 year: 2012 ident: ref42/cit42 publication-title: J. Chem. Phys. doi: 10.1063/1.3689445 – volume: 109 start-page: 1553 year: 2009 ident: ref61/cit61 publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.22006 – volume: 94 start-page: 77 year: 1994 ident: ref12/cit12a publication-title: Chem. Rev. doi: 10.1021/cr00025a003 – volume: 134 start-page: 3655 year: 2012 ident: ref13/cit13 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja211064a – volume: 121 start-page: 9096 year: 1999 ident: ref19/cit19 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja983325c – volume: 114 start-page: 42 year: 2010 ident: ref9/cit9 publication-title: J. Phys. Chem. B doi: 10.1021/jp908073z – volume: 29 start-page: 717 year: 2011 ident: ref45/cit45 publication-title: J. Mol. Graphics Modell. doi: 10.1016/j.jmgm.2010.12.006 – volume: 115 start-page: 16340 year: 2011 ident: ref59/cit59 publication-title: J. Phys. Chem. C doi: 10.1021/jp204740d – volume: 12 start-page: 4791 year: 2010 ident: ref8/cit8b publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b924241d – volume: 134 start-page: 8101 year: 2012 ident: ref39/cit39 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja302395f – volume: 132 start-page: 16467 year: 2010 ident: ref14/cit14 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja105600t – volume: 132 start-page: 4966 year: 2010 ident: ref15/cit15 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja101081q – volume: 114 start-page: 12760 year: 2010 ident: ref37/cit37b publication-title: J. Phys. Chem. C doi: 10.1021/jp103556c – volume: 112 start-page: 7900 year: 2008 ident: ref60/cit60 publication-title: J. Phys. Chem. C doi: 10.1021/jp7117554 – volume: 118 start-page: 2746 year: 1996 ident: ref29/cit29a publication-title: J. Am. Chem. Soc. doi: 10.1021/ja9533050 – volume: 106 start-page: 13139 year: 2002 ident: ref30/cit30 publication-title: J. Phys. Chem. B doi: 10.1021/jp020711e – volume: 10 start-page: 6223 year: 2008 ident: ref35/cit35 publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b806561f – volume: 109 start-page: 3800 year: 2005 ident: ref31/cit31 publication-title: J. Phys. Chem. B doi: 10.1021/jp045322u – volume: 94 start-page: 31 year: 1994 ident: ref2/cit2b publication-title: Chem. Rev. doi: 10.1021/cr00025a002 – volume: 48 start-page: 6548 year: 2009 ident: ref8/cit8a publication-title: Inorg. Chem. doi: 10.1021/ic9004906 – volume: 115 start-page: 2035 year: 2011 ident: ref51/cit51 publication-title: J. Phys. Chem. A doi: 10.1021/jp110412n – volume: 136 start-page: 024506 year: 2012 ident: ref38/cit38 publication-title: J. Chem. Phys. doi: 10.1063/1.3675848 – volume: 116 start-page: 3960 year: 2012 ident: ref26/cit26 publication-title: J. Phys. Chem. A doi: 10.1021/jp302623q – volume: 111 start-page: 9795 year: 2007 ident: ref33/cit33 publication-title: J. Phys. Chem. B doi: 10.1021/jp073386+ – volume: 30 start-page: 2126 year: 2012 ident: ref27/cit27b publication-title: Chin. J. Chem. doi: 10.1002/cjoc.201200643 – volume: 17 start-page: 2414 year: 2011 ident: ref10/cit10 publication-title: Chem.—Eur. J. doi: 10.1002/chem.201001727 – volume: 19 start-page: 7402 year: 2009 ident: ref16/cit16 publication-title: J. Mater. Chem. doi: 10.1039/b906361g – volume: 133 start-page: 11956 year: 2011 ident: ref25/cit25 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja2056566 – volume: 120 start-page: 12808 year: 1998 ident: ref29/cit29b publication-title: J. Am. Chem. Soc. doi: 10.1021/ja980508q – volume: 113 start-page: 8222 year: 2009 ident: ref46/cit46a publication-title: J. Phys. Chem. B doi: 10.1021/jp902575s – volume: 116 start-page: 4667 year: 2012 ident: ref11/cit11 publication-title: J. Phys. Chem. A doi: 10.1021/jp302276w – volume: 374 start-page: 339 year: 1995 ident: ref18/cit18 publication-title: Nature doi: 10.1038/374339a0 – start-page: 3796 year: 2005 ident: ref28/cit28a publication-title: Chem. Commun. doi: 10.1039/b502359a – volume: 65 start-page: 2733 year: 2000 ident: ref7/cit7b publication-title: J. Org. Chem. doi: 10.1021/jo991843f – volume: 132 start-page: 16488 year: 2010 ident: ref22/cit22 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja105864r – volume: 114 start-page: 3726 year: 2010 ident: ref56/cit56 publication-title: J. Phys. Chem. B doi: 10.1021/jp9117503 – volume: 63 start-page: 287 year: 2012 ident: ref41/cit41 publication-title: Annu. Rev. Phys. Chem. doi: 10.1146/annurev-physchem-032511-143803 – volume: 111 start-page: 9914 year: 2007 ident: ref32/cit32 publication-title: J. Phys. Chem. A doi: 10.1021/jp074567e – volume: 114 start-page: 1144 year: 2010 ident: ref46/cit46b publication-title: J. Phys. Chem. B doi: 10.1021/jp9100637 – volume: 41 start-page: 2561 year: 2002 ident: ref21/cit21 publication-title: Angew. Chem., Int. Ed. doi: 10.1002/1521-3773(20020715)41:14<2561::AID-ANIE2561>3.0.CO;2-3 – volume-title: Introduction to Nonlinear Optical Effects in Molecules and Polymers year: 1991 ident: ref1/cit1 – volume: 110 start-page: 6271 year: 2006 ident: ref17/cit17 publication-title: J. Phys. Chem. A doi: 10.1021/jp061452m – volume: 112 start-page: 5638 year: 2008 ident: ref34/cit34 publication-title: J. Phys. Chem. C doi: 10.1021/jp711511t – volume: 13 start-page: 1639 year: 2011 ident: ref43/cit43 publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/C0CP01572E – volume: 50 start-page: 3506 year: 2011 ident: ref23/cit23 publication-title: Angew. Chem., Int. Ed. doi: 10.1002/anie.201007240 – volume: 115 start-page: 18545 year: 2011 ident: ref50/cit50 publication-title: J. Phys. Chem. C doi: 10.1021/jp2069336 – volume: 7 start-page: 3935 year: 2011 ident: ref53/cit53 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct2005424 – volume-title: NLO Calculator year: 2012 ident: ref58/cit58 – volume: 114 start-page: 1931 year: 2010 ident: ref27/cit27a publication-title: J. Phys. Chem. A doi: 10.1021/jp909089x – volume: 45 start-page: 3184 year: 1966 ident: ref40/cit40 publication-title: J. Chem. Phys. doi: 10.1063/1.1728092 – volume: 119 start-page: 6575 year: 1997 ident: ref6/cit6 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja962968u – volume: 105 start-page: 348 year: 2005 ident: ref62/cit62 publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.20710 – volume: 15 start-page: 2560 year: 2009 ident: ref36/cit36 publication-title: Chem.—Eur. J. doi: 10.1002/chem.200801967 – volume: 115 start-page: 13811 year: 2011 ident: ref44/cit44a publication-title: J. Phys. Chem. A doi: 10.1021/jp208963a – volume-title: Molecular Nonlinear Optics: Materials, Physics and Devices year: 1994 ident: ref2/cit2a – volume: 114 start-page: 6309 year: 2010 ident: ref12/cit12b publication-title: J. Phys. Chem. B doi: 10.1021/jp100827k – volume: 110 start-page: 20912 year: 2006 ident: ref55/cit55b publication-title: J. Phys. Chem. B doi: 10.1021/jp064167b – volume: 393 start-page: 51 year: 2004 ident: ref49/cit49 publication-title: Chem. Phys. Lett. doi: 10.1016/j.cplett.2004.06.011 – volume-title: Second-Order Nonlinear Optical Characterization Techniques: An Introduction year: 2009 ident: ref4/cit4 doi: 10.1201/9781420070736 – volume: 104 start-page: 4755 year: 2000 ident: ref47/cit47 publication-title: J. Phys. Chem. A doi: 10.1021/jp993839d – volume: 102 start-page: 835 year: 2002 ident: ref20/cit20 publication-title: Chem. Rev. doi: 10.1021/cr0101454 – volume: 120 start-page: 8425 year: 2004 ident: ref48/cit48 publication-title: J. Chem. Phys. doi: 10.1063/1.1688752 – volume: 111 start-page: 11930 year: 2007 ident: ref54/cit54 publication-title: J. Phys. Chem. A doi: 10.1021/jp0754839 – volume: 9 volume-title: Handbook of Advanced Electronic and Photonic Materials and Devices year: 2001 ident: ref3/cit3 – volume: 133 start-page: 17322 year: 2011 ident: ref24/cit24 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja2052667 – volume: 110 start-page: 5332 year: 2010 ident: ref5/cit5 publication-title: Chem. Rev. doi: 10.1021/cr900335q |
| SSID | ssj0001324 |
| Score | 2.3315523 |
| Snippet | Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the... |
| SourceID | proquest pubmed crossref acs |
| SourceType | Aggregation Database Index Database Enrichment Source Publisher |
| StartPage | 10249 |
| SubjectTerms | Density functional theory Derivatives Dispersions Mathematical analysis Molecular Structure Nonlinearity Optical activity Porphyrins - chemistry Quantum Theory Rendering Solvent effect |
| Title | Density Functional Theory Study on Subtriazaporphyrin Derivatives: Dipolar/Octupolar Contribution to the Second-Order Nonlinear Optical Activity |
| URI | http://dx.doi.org/10.1021/jp3079293 https://www.ncbi.nlm.nih.gov/pubmed/23020115 https://www.proquest.com/docview/1113980342 https://www.proquest.com/docview/1753494411 |
| Volume | 116 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| journalDatabaseRights | – providerCode: PRVABC databaseName: American Chemical Society Journals customDbUrl: eissn: 1520-5215 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0001324 issn: 1089-5639 databaseCode: ACS dateStart: 19970101 isFulltext: true titleUrlDefault: https://pubs.acs.org/action/showPublications?display=journals providerName: American Chemical Society |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwhV3JTsMwEB1BOcCFfSmbzHLgEiCOnTrcqpYKIUEPgMStipdKLEormiLBV_DJzMRNBQLKLYeJsnjs956XNwCHyAkicSoMyhJtAqHjbqC1k0Gti6K5e2oiG9IB56vr-OJOXN7L-yk4-GMFn4cnj31MQwTxaBpmeKxCUlj1xs14uEU5Jfwu-iSQiLelfdDXWwl6zOA79PzBJwtcaS1Aszyd47eTPB0Pc31s3n-aNU565UWYH_FKVveJsARTLluG2UZZzm0FPpq0VT1_Yy1EMj8ByPzBfEZ7Cd9YL2M4ilAVj_cUSTn-_peHjDUxQ18Lc_DBGWs-9EkJn7RNPiyuGJlblSWzWN5jSCfZDWlsG7TJ1JNdeysODG33i2lzVje-YMUq3LXObxsXwagcQ5BGQuUoWRMXW91VJhZGOaesVDSgxi5NeShCK2tCJsZFCPs1royOjHQ2kQq7uI2QxqxBJetlbgMY5zbkrqZRKxL_UUoIa2JNc5JCc6mqsIvt1Rl1p0GnWCnnqFTKH1uFo7IpO2ZkZk41NZ5_C90fh_a9g8dvQXtlPnSwXWjRJM1cbzgghRQliowSJ8Sg5hMJEsuwCus-mcaPQolHHEtu_vdJWzCHgZxwMVTbUMlfhm4HCU-ud4uE_wSagPnI |
| linkProvider | American Chemical Society |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV1LU9swENaUcIALhfJKy0NlOHAxYFtyZG5M0kxoITkEZrh5rEdmQjtOJnY6E35Ff3J3JTtAJxRuPqxsWVppv0-Pbwk5BkwQsnOmgJZI5TEZDTwpDfcaAyDNg3MVah8vON90o84d-37P70uZHLwLA5XI4U253cR_Uhfwzx7G4I0Qy8MlsmwVUBAGNfvzWRdYFXOH6WOPQ9itVISeF8UIpPKXEegVWGnDS_ujy1NkK2ZPlfw8nRbyVD3-o9n4vpqvk7USZdJL5xYb5IPJPpGVZpXcbZP8aeHB9WJG2xDX3HIgddf0KZ4snNFRRmFOwZwejylAdOiMyTCjLfDX31YqPL-greEYefFZTxVT-0RR6qpKoEWLEQVwSfvIuLXXQ4lP2nXCHGDaG9tFdHqpXPqKLXLX_nbb7HhlcgYvDZkogMDGJtJyIFTElDBGaC5weo1MmgY-8zVvQCcpEwIIaARCyVBxo2MuYMDrEEDNNqllo8zsEhoE2g9MQwJzRDQkBGNaRRJXKJkMuKiTA2jXpBxceWL3zQPgLVXD1slJ1aOJKqXNMcPGr0WmR3PTsdPzWGT0tXKLBPoFt1DSzIymOfKlMBYom_gfG2CALAaY6dfJjvOp-aeA8CHi4p_f-qVDstK5vblOrq-6P76QVSgUYMT0xR6pFZOp2QcoVMgDOwb-AhwvAkI |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV1LT9wwEB5RKlEufVCgW8rWoB64ZJckduL0hnZZ0dcu0haJWxQ_IgFVNiLZSvAr-pOZyUsF0ccth3Hi2GPP9_nxDcAHxAQ-P-QaaYnSDldB6ihlhROmSJrTQ-0bly44f5sGJ2f887k4b4gi3YXBShT4pqLaxKdRnZu0URhwh5c5eiTGc_8JPBUk_UZQaDTvZl5kVrw-UB85AkNvqyT0e1GKQrq4H4X-AC2rEDN5AbOuctXJkqvBslQDfftAt_H_a_8Snjdokx3V7vEKVmy2Ac9GbZK31_BrTAfYyxs2wfhWLwuy-ro-oxOGN2yRMZxbKLfHbYJQHTvl-iJjY_Tbn5VkePGRjS9y4sfDmS6X1RMjyas2kRYrFwxBJpsT8zbOjKQ-2bQW6EDTWV4tprMjXaex2ISzyfH30YnTJGlwEp_LEolsZAOjUqkDrqW10ghJ02xgk8RzuWtEyEWkrY9gIPSkVr4W1kRC4sA3PoKbLVjNFpl9A8zzjOvZUCGDJFQkJedGB4pWKrnyhOxBH9s2bgZZEVf75x7yl7Zhe3DQ9mqsG4lzyrTx4zHT_c40r3U9HjPaa10jxn6hrZQks4tlQbzJjyTJJ_7FBpkgjxBuuj3Yrv2q-xQSP0Je4u2_fuk9rJ2OJ_HXT9MvO7COZTwKnK58B6vl9dLuIiIqVb8aBndpyAS8 |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Density+Functional+Theory+Study+on+Subtriazaporphyrin+Derivatives%3A+Dipolar%2FOctupolar+Contribution+to+the+Second-Order+Nonlinear+Optical+Activity&rft.jtitle=The+journal+of+physical+chemistry.+A%2C+Molecules%2C+spectroscopy%2C+kinetics%2C+environment%2C+%26+general+theory&rft.au=Zhang%2C+Lijuan&rft.au=Qi%2C+Dongdong&rft.au=Zhao%2C+Luyang&rft.au=Chen%2C+Chao&rft.date=2012-10-18&rft.issn=1089-5639&rft.eissn=1520-5215&rft.volume=116&rft.issue=41&rft.spage=10249&rft.epage=10256&rft_id=info:doi/10.1021%2Fjp3079293&rft.externalDBID=n%2Fa&rft.externalDocID=10_1021_jp3079293 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1089-5639&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1089-5639&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1089-5639&client=summon |