Vibrational Mode Assignment of Diisopropyl Benzimidazolium N-Heterocyclic Carbenes on Gold

Shayanta Chowdhury; Gaohe Hu; Isabel M. Jensen; Alyssa V.B. Santos; David M. Jenkins; Lasse Jensen; Jon P. Camden

doi:10.1021/acs.jpcc.4c02228

Vibrational Mode Assignment of Diisopropyl Benzimidazolium N-Heterocyclic Carbenes on Gold

Shayanta Chowdhury, Gaohe Hu, Isabel M. Jensen, Alyssa V.B. Santos, David M. Jenkins, Lasse Jensen, Jon P. Camden

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

3 Scopus citations

Abstract

Raman, surface-enhanced Raman, and infrared vibrational spectra of diisopropyl benzimidazolium N-heterocyclic carbenes were experimentally measured and calculated using first-principles theory. Experimental data were in excellent agreement with the theory and allowed for assignment of previously unreported vibrational modes in the molecule. Key vibrational motions of the Au-C bond, benzene ring, and isopropyl wingtips were isolated using¹³C-labeled isotopes, and weighted SERS calculations reveal the specific characteristics of these motions in the SERS signatures.

Original language	English (US)
Pages (from-to)	13550-13557
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	128
Issue number	32
DOIs	https://doi.org/10.1021/acs.jpcc.4c02228
State	Published - Aug 15 2024

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/acs.jpcc.4c02228

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title = "Vibrational Mode Assignment of Diisopropyl Benzimidazolium N-Heterocyclic Carbenes on Gold",

abstract = "Raman, surface-enhanced Raman, and infrared vibrational spectra of diisopropyl benzimidazolium N-heterocyclic carbenes were experimentally measured and calculated using first-principles theory. Experimental data were in excellent agreement with the theory and allowed for assignment of previously unreported vibrational modes in the molecule. Key vibrational motions of the Au-C bond, benzene ring, and isopropyl wingtips were isolated using13C-labeled isotopes, and weighted SERS calculations reveal the specific characteristics of these motions in the SERS signatures.",

author = "Shayanta Chowdhury and Gaohe Hu and Jensen, {Isabel M.} and Santos, {Alyssa V.B.} and Jenkins, {David M.} and Lasse Jensen and Camden, {Jon P.}",

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doi = "10.1021/acs.jpcc.4c02228",

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T1 - Vibrational Mode Assignment of Diisopropyl Benzimidazolium N-Heterocyclic Carbenes on Gold

AU - Chowdhury, Shayanta

AU - Hu, Gaohe

AU - Jensen, Isabel M.

AU - Santos, Alyssa V.B.

AU - Jenkins, David M.

AU - Jensen, Lasse

AU - Camden, Jon P.

PY - 2024/8/15

Y1 - 2024/8/15

N2 - Raman, surface-enhanced Raman, and infrared vibrational spectra of diisopropyl benzimidazolium N-heterocyclic carbenes were experimentally measured and calculated using first-principles theory. Experimental data were in excellent agreement with the theory and allowed for assignment of previously unreported vibrational modes in the molecule. Key vibrational motions of the Au-C bond, benzene ring, and isopropyl wingtips were isolated using13C-labeled isotopes, and weighted SERS calculations reveal the specific characteristics of these motions in the SERS signatures.

AB - Raman, surface-enhanced Raman, and infrared vibrational spectra of diisopropyl benzimidazolium N-heterocyclic carbenes were experimentally measured and calculated using first-principles theory. Experimental data were in excellent agreement with the theory and allowed for assignment of previously unreported vibrational modes in the molecule. Key vibrational motions of the Au-C bond, benzene ring, and isopropyl wingtips were isolated using13C-labeled isotopes, and weighted SERS calculations reveal the specific characteristics of these motions in the SERS signatures.

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DO - 10.1021/acs.jpcc.4c02228

M3 - Article

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SP - 13550

EP - 13557

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 32

ER -

Vibrational Mode Assignment of Diisopropyl Benzimidazolium N-Heterocyclic Carbenes on Gold

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