Vibrational spectroscopic studies and ab initio calculations of phenyl phosphate disodium salt

被引：20

作者：

Anto, P. L. ^{[1
,2
]}

Anto, Ruby John ^{[3
]}

Varghese, Hema Tresa ^{[4
]}

Panicker, C. Yohannan ^{[1
]}

Philip, Daizy ^{[5
]}

机构：

[1] TKM Coll Arts & Sci, Dept Phys, Kollam, Kerala, India

[2] St Thomas Coll, Dept Phys, Trichur, Kerala, India

[3] Rajiv Gandhi Ctr Biotechnol, Div Canc Res, Mol Carcinogenesis & Chemoprevent Lab, Thiruvananthapuram, Kerala, India

[4] Fatima Mata Natl Coll, Dept Phys, Kollam, Kerala, India

[5] Mar Ivanios Coll, Dept Phys, Thiruvananthapuram, Kerala, India

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2010年 / 41卷 / 01期

关键词：

FT-IR spectra; FT-Raman spectra; ERS; phenyl phosphate disodium salt; Hartree-Fock ab initio calculations; SURFACE-ENHANCED RAMAN; MONOSUBSTITUTED BENZENES; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURE; SELECTION-RULES; SPECTRA; SCATTERING; PYROMORPHITE; SILVER; PH;

D O I：

10.1002/jrs.2406

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The Fourier-transform infrared and Fourier-tranform Raman spectra of phenyl phosphate disodium salt were recorded and analyzed. The surface-enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound were computed using the Hartree-Fock/6-31G* basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of the phenyl ring and the phosphate group vibrations in the SERS spectrum reveal the interactions between the phenyl ring and the phosphate group with the silver surface. The first hyperpolarizability is calculated, and the calculated molecular geometry is compared with those of similar reported structures. Copyright (C) 2009 John Wiley & Sons, Ltd.

引用

页码：113 / 119

页数：7

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