Spin–Vibronic Control of Intersystem Crossing in Iodine-Substituted Heptamethine Cyanines

Spin–orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin–vibronic co...

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Published inJournal of organic chemistry Vol. 88; no. 11; pp. 6716 - 6728
Main Authors Tovtik, Radek, Muchová, Eva, Štacková, Lenka, Slavíček, Petr, Klán, Petr
Format Journal Article
LanguageEnglish
Published WASHINGTON American Chemical Society 02.06.2023
Amer Chemical Soc
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Online AccessGet full text
ISSN0022-3263
1520-6904
1520-6904
DOI10.1021/acs.joc.3c00005

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Abstract Spin–orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin–vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3′ position of the chain and/or a 3H-indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain-substituted than the 3H-indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin–orbit coupling (tenths of cm–1) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm–1 for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.
AbstractList Spin–orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin–vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3′ position of the chain and/or a 3H-indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain-substituted than the 3H-indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin–orbit coupling (tenths of cm–1) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm–1 for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.
Spin-orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin-vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3' position of the chain and/or a 3H-indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain-substituted than the 3H-indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin-orbit coupling (tenths of cm-¹) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm-¹ for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.
Spin-orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin-vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3 ' position of the chain and/or a 3H-indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain substituted than the 3H-indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin-orbit coupling (tenths of cm(-1)) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm(-1) for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.
Spin-orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin-vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3' position of the chain and/or a 3 -indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain-substituted than the 3 -indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin-orbit coupling (tenths of cm ) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.
Spin-orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin-vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3' position of the chain and/or a 3H-indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain-substituted than the 3H-indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin-orbit coupling (tenths of cm-1) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm-1 for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.Spin-orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming recognized as an important mechanism for controlling the course of photochemical reactions. Here, we show that the involvement of spin-vibronic coupling is essential for understanding the photophysics and photochemistry of heptamethine cyanines (Cy7), bearing iodine as a heavy atom in the C3' position of the chain and/or a 3H-indolium core, as potential triplet sensitizers and singlet oxygen producers in methanol and aqueous solutions. The sensitization efficiency was found to be an order of magnitude higher for the chain-substituted than the 3H-indolium core-substituted derivatives. Our ab initio calculations demonstrate that while all optimal structures of Cy7 are characterized by negligible spin-orbit coupling (tenths of cm-1) with no dependence on the position of the substituent, molecular vibrations lead to its significant increase (tens of cm-1 for the chain-substituted cyanines), which allowed us to interpret the observed position dependence.
Author Slavíček, Petr
Tovtik, Radek
Klán, Petr
Štacková, Lenka
Muchová, Eva
AuthorAffiliation Department of Chemistry, Faculty of Science
RECETOX, Faculty of Science
Department of Physical Chemistry
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Keywords TRANSFORMATION
DYES
SPECTROSCOPY
TRIPLET-STATE
QUANTUM YIELD
PHOTOPHYSICS
SINGLET OXYGEN
PHOTOCHEMISTRY
DENSITY-FUNCTIONAL THEORY
NEAR-INFRARED FLUORESCENCE
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Snippet Spin–orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming...
Spin-orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming...
Spin–orbit coupling between electronic states of different multiplicity can be strongly coupled to molecular vibrations, and this interaction is becoming...
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SubjectTerms Chemistry
Chemistry, Organic
iodine
methanol
organic chemistry
photochemistry
Physical Sciences
Science & Technology
singlet oxygen
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Title Spin–Vibronic Control of Intersystem Crossing in Iodine-Substituted Heptamethine Cyanines
URI http://dx.doi.org/10.1021/acs.joc.3c00005
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