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

被引：2

作者：

Chowdhury, Shayanta ^{[1
]}

Hu, Gaohe ^{[2
]}

Jensen, Isabel M. ^{[3
]}

Santos, Alyssa V. B. ^{[2
,4
]}

Jenkins, David M. ^{[3
]}

Jensen, Lasse ^{[2
]}

Camden, Jon P. ^{[1
]}

机构：

[1] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA

[2] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

[3] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA

[4] St Bonaventure Univ, Dept Chem, St Bonaventure, NY 14778 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2024年 / 128卷 / 32期

关键词：

DENSITY-FUNCTIONAL CALCULATIONS; SELF-ASSEMBLED MONOLAYERS; APPROXIMATION; ENERGY;

D O I：

10.1021/acs.jpcc.4c02228

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 using C-13-labeled isotopes, and weighted SERS calculations reveal the specific characteristics of these motions in the SERS signatures.

引用

页码：13550 / 13557

页数：8

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