Vibrational spectroscopic and DFT study of trimethoprim

被引：11

作者：

Ungurean, Alia ^{[1
]}

Leopold, Nicolae ^{[1
]}

David, Leontin ^{[1
]}

Chis, Vasile ^{[1
]}

机构：

[1] Univ Babes Bolyai, Fac Phys, Cluj Napoca 400084, Romania

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 102卷

关键词：

Trimethoprim; FTIR; FT-Raman; SERS; DFT; METAL-COMPLEXES; DIHYDROFOLATE-REDUCTASE; CRYSTAL-STRUCTURE; SURFACE; 2,4-DIAMINO-5-(3',4',5'-TRIMETHOXYBENZYL)PYRIMIDINE; 2,4-DIAMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDINE; BINDING;

D O I：

10.1016/j.saa.2012.10.026

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Structural investigations by different vibrational spectroscopic methods: FTIR, FT-Raman and surface-enhanced Raman scattering (SERS) spectroscopy, as well as density functional theory (DFT) calculations were performed on trimethoprim (5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine). A reliable assignment of vibrational IR, Raman and SERS bands was possible by a proper choice of model used in quantum chemical calculations. Based on SERS spectrum analysis it is shown that the molecule is adsorbed on the silver surface through the pyrimidine ring, in a perpendicular orientation. Two theoretical models were used in order to simulate the silver surface and the interaction with trimethoprim molecule, the accuracy of the models being evaluated by comparing the predicted bands position of the two complexes with the SERS result. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：52 / 58

页数：7

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