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

[1] ANOMALOUSLY INTENSE RAMAN-SPECTRA OF PYRIDINE AT A SILVER ELECTRODE
ALBRECHT, MG
CREIGHTON, JA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 5215 - 5217
[2] [Anonymous], 1986, ANGEW CHEM INT EDIT, DOI DOI 10.1002/ANGE.19610732103
[3] Surface-enhanced Raman spectra of phthalimide. Interpretation of the SERS spectra of the surface complex formed on silver islands and colloids
Aroca, RF
Clavijo, RE
Halls, MD
Schlegel, HB
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (42) : 9500 - 9505
[4] Ashcroft N W., 1976, Solid State Physics
[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[6] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE
BLOM, CE
ALTONA, C
[J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391
[7] THE EFFECT OF INCLUDING POLARIZATION FUNCTIONS ON THE GEOMETRICAL PARAMETERS CALCULATED FOR BENZENE, FLUOROBENZENE AND CYANOBENZENE
BOCK, CW
TRACHTMAN, M
GEORGE, P
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (06) : 592 - 597
[8] BOO DW, 1987, B KOR CHEM SOC, V8, P251
[9] BOO DW, 1988, B KOREAN CHEM SOC, V9, P311
[10] Surface-enhanced Raman scattering
Campion, A
Kambhampati, P
[J]. CHEMICAL SOCIETY REVIEWS, 1998, 27 (04) : 241 - 250

← 1 2 3 4 5 6 →