Role of herzberg-teller vibronic coupling in surface-enhanced resonance raman spectra of 4,4'-diaminotolane with nearly close molecular and charge-transfer transitions

Standard

Role of herzberg-teller vibronic coupling in surface-enhanced resonance raman spectra of 4,4'-diaminotolane with nearly close molecular and charge-transfer transitions. / Jamshidi, Zahra; Ashtari-Jafari, Sahar; Smirnov, Aleksei ; Solovyeva, Elena V.

In: Journal of Physical Chemistry C, Vol. 125, No. 31, 12.08.2021, p. 17202-17211.

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

BibTeX

@article{3a9fbc32d0454f1691426d03b7980317,

title = "Role of herzberg-teller vibronic coupling in surface-enhanced resonance raman spectra of 4,4'-diaminotolane with nearly close molecular and charge-transfer transitions",

abstract = "We have investigated the surface-enhanced resonance Raman spectroscopy (SERRS) for 4,4′-diaminotolane absorbed on silver experimentally and theoretically. Experimental observation shows greatly enhanced bg symmetric modes ν26 and ν27, which are silent in normal Raman spectroscopy and SERS on gold. The dependence of the surface-enhanced Raman spectroscopy (SERS) spectra on five excitation lines has also been registered and classified for single bands into three profiles referring to the different contributions of resonant transitions. Theoretical calculations based on the time-dependent path integral formalism by including the Herzberg-Teller correction reproduce the experimental spectra with good agreement. The importance of the Herzberg-Teller term to improve the pattern of the spectra and the enhancement of totally and non-totally symmetric modes are recognized and elucidated. The strong charge-transfer transition with nearly close molecular excitations in this compound creates an opportunity to obtain insight into the combination of molecular and charge-transfer transitions and their effect on the chemical mechanism of SERS. ",

keywords = "CORRELATION-ENERGY, BASIS-SETS, SPECTROSCOPY, SCATTERING, SILVER, SIZE, APPROXIMATION, SERRS",

author = "Zahra Jamshidi and Sahar Ashtari-Jafari and Aleksei Smirnov and Solovyeva, {Elena V.}",

note = "Publisher Copyright: {\textcopyright} XXXX American Chemical Society.",

year = "2021",

month = aug,

day = "12",

doi = "10.1021/acs.jpcc.1c04524",

language = "English",

volume = "125",

pages = "17202--17211",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "31",

}

RIS

TY - JOUR

T1 - Role of herzberg-teller vibronic coupling in surface-enhanced resonance raman spectra of 4,4'-diaminotolane with nearly close molecular and charge-transfer transitions

AU - Jamshidi, Zahra

AU - Ashtari-Jafari, Sahar

AU - Smirnov, Aleksei

AU - Solovyeva, Elena V.

N1 - Publisher Copyright: © XXXX American Chemical Society.

PY - 2021/8/12

Y1 - 2021/8/12

N2 - We have investigated the surface-enhanced resonance Raman spectroscopy (SERRS) for 4,4′-diaminotolane absorbed on silver experimentally and theoretically. Experimental observation shows greatly enhanced bg symmetric modes ν26 and ν27, which are silent in normal Raman spectroscopy and SERS on gold. The dependence of the surface-enhanced Raman spectroscopy (SERS) spectra on five excitation lines has also been registered and classified for single bands into three profiles referring to the different contributions of resonant transitions. Theoretical calculations based on the time-dependent path integral formalism by including the Herzberg-Teller correction reproduce the experimental spectra with good agreement. The importance of the Herzberg-Teller term to improve the pattern of the spectra and the enhancement of totally and non-totally symmetric modes are recognized and elucidated. The strong charge-transfer transition with nearly close molecular excitations in this compound creates an opportunity to obtain insight into the combination of molecular and charge-transfer transitions and their effect on the chemical mechanism of SERS.

AB - We have investigated the surface-enhanced resonance Raman spectroscopy (SERRS) for 4,4′-diaminotolane absorbed on silver experimentally and theoretically. Experimental observation shows greatly enhanced bg symmetric modes ν26 and ν27, which are silent in normal Raman spectroscopy and SERS on gold. The dependence of the surface-enhanced Raman spectroscopy (SERS) spectra on five excitation lines has also been registered and classified for single bands into three profiles referring to the different contributions of resonant transitions. Theoretical calculations based on the time-dependent path integral formalism by including the Herzberg-Teller correction reproduce the experimental spectra with good agreement. The importance of the Herzberg-Teller term to improve the pattern of the spectra and the enhancement of totally and non-totally symmetric modes are recognized and elucidated. The strong charge-transfer transition with nearly close molecular excitations in this compound creates an opportunity to obtain insight into the combination of molecular and charge-transfer transitions and their effect on the chemical mechanism of SERS.

KW - CORRELATION-ENERGY

KW - BASIS-SETS

KW - SPECTROSCOPY

KW - SCATTERING

KW - SILVER

KW - SIZE

KW - APPROXIMATION

KW - SERRS

UR - http://www.scopus.com/inward/record.url?scp=85112574035&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/928dc689-82c7-3a8c-8787-d1c31191e0ef/

U2 - 10.1021/acs.jpcc.1c04524

DO - 10.1021/acs.jpcc.1c04524

M3 - Article

AN - SCOPUS:85112574035

VL - 125

SP - 17202

EP - 17211

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 31

ER -

ID: 85229866