Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study

Aurélie Perrier; Stéphane Aloïse; Zuzanna Pawlowska; Michel Sliwa; Franois Maurel; Jiro Abe

doi:10.1016/j.cplett.2011.09.013

Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study

Aurélie Perrier
, Stéphane Aloïse
, Zuzanna Pawlowska
, Michel Sliwa
, Franois Maurel
, Jiro Abe

Research output: Contribution to journal › Article › peer-review

Abstract

Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S₂) and in the moderate emission band (S₁). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.

Original language	English
Pages (from-to)	42-48
Number of pages	7
Journal	Chemical Physics Letters
Volume	515
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.09.013
Publication status	Published - 17 Oct 2011
Externally published	Yes

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title = "Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study",

abstract = "Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S2) and in the moderate emission band (S1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.",

author = "Aur{\'e}lie Perrier and St{\'e}phane Alo{\"i}se and Zuzanna Pawlowska and Michel Sliwa and Franois Maurel and Jiro Abe",

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doi = "10.1016/j.cplett.2011.09.013",

language = "English",

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journal = "Chemical Physics Letters",

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T1 - Photoinduced intramolecular charge transfer process of betaine pyridinium

T2 - A theoretical spectroscopic study

AU - Perrier, Aurélie

AU - Aloïse, Stéphane

AU - Pawlowska, Zuzanna

AU - Sliwa, Michel

AU - Maurel, Franois

AU - Abe, Jiro

PY - 2011/10/17

Y1 - 2011/10/17

N2 - Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S2) and in the moderate emission band (S1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.

AB - Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S2) and in the moderate emission band (S1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.

U2 - 10.1016/j.cplett.2011.09.013

DO - 10.1016/j.cplett.2011.09.013

M3 - Article

AN - SCOPUS:80053901445

SN - 0009-2614

VL - 515

SP - 42

EP - 48

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study

Abstract

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