Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile

被引：33

作者：

Fleming, Guillermo Diaz ^{[1
]}

Golsio, Italo ^{[1
]}

Aracena, Andres ^{[1
]}

Celis, Freddy ^{[1
]}

Vera, Leticia ^{[1
]}

Koch, Rainer ^{[2
,3
]}

Campos-Vallette, Marcelo ^{[4
]}

机构：

[1] Univ Playa Ancha, Dept Chem, Valparaiso, Chile

[2] Carl von Ossietzky Univ Oldenburg, Inst Pure & Appl Chem, D-26111 Oldenburg, Germany

[3] Carl von Ossietzky Univ Oldenburg, Ctr Interface Sci, D-26111 Oldenburg, Germany

[4] Univ Chile, Fac Sci, Dept Chem, Mol Spect Lab, Santiago, Chile

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2008年 / 71卷 / 03期

关键词：

DFT calculations; SERS spectra modelling; Benzene; Benzonitrile;

D O I：

10.1016/j.saa.2008.02.046

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：1049 / 1055

页数：7

共 51 条

[41] PATHAK AN, 1981, INDIAN J PURE AP PHY, V19, P678
[42] PATHAK AN, 1980, INDIAN J PURE AP PHY, V18, P619
[43] Pettinger B., 1992, ADSORPTION MOL METAL, P285
[44] MOLECULAR-STRUCTURE AND RING DISTORTIONS OF CYANOBENZENE - AN ELECTRON-DIFFRACTION STUDY
PORTALONE, G
DOMENICANO, A
SCHULTZ, G
HARGITTAI, I
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1987, 160 (1-2) : 97 - 107
[45] FORCE-FIELD, DIPOLE-MOMENT DERIVATIVES, AND VIBRONIC CONSTANTS OF BENZENE FROM A COMBINATION OF EXPERIMENTAL AND ABINITIO QUANTUM CHEMICAL INFORMATION
PULAY, P
FOGARASI, G
BOGGS, JE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) : 3999 - 4014
[46] Raap J, 1999, EUR J ORG CHEM, V1999, P2609
[47] Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
Scott, AP
Radom, L
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (41) : 16502 - 16513
[48] Seminario J.M., 1995, MODERN DENSITY FUNCT
[49] Surface-enhanced Raman scattering of pyridine and p-nitrophenol studied by density functional theory calculations
Tanaka, Y
Nakajima, A
Watanabe, A
Ohno, T
Ozaki, Y
[J]. VIBRATIONAL SPECTROSCOPY, 2004, 34 (01) : 157 - 167
[50] STUDIES ON ULTRAVIOLET ABSORPTION SPECTRA AND TASTE OF SUBSTITUTED BENZONITRILES
TSUZUKI, Y
ASABE, Y
[J]. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1971, 16 (01) : 108 - &

← 1 2 3 4 5 6 →