IR, Raman, SERS and DFT study of amoxicillin
IR, Raman, SERS and DFT study of amoxicillin
复制标题
DOI：
10.1016/j.molstruc.2010.11.067
复制
发表时间：
2011-05-03
影响因子：
3.8
通讯作者：
David, Leontin
中科院分区：
文献类型：
--
作者：
Bebu, Andreea;Szabo, Laszlo;David, Leontin
在这项工作中，联合实验和理论研究阿莫西林报告。用傅里叶变换红外光谱、傅里叶变换拉曼光谱和表面增强拉曼光谱研究了阿莫西林分子的振动。同时，基于密度泛函理论（OFT）的量子化学计算被用来确定的几何，能量和振动特性的分子，特别强调的相互作用和吸附几何的分子的银胶体表面。以羟胺还原的银胶体为基底，用532 nm激光线记录了阿莫西林的表面增强拉曼光谱。采用杂化B3LYP交换相关泛函和标准6 - 31G（d）基组对阿莫西林的FTIR、FT-Raman和SERS光谱进行了归属。计算出的分子静电势（MEP）与SERS数据结合使用来预测分子在银表面的吸附几何形状。(C)2011 Elsevier B.V.保留所有权利。
In this work a joint experimental and theoretical study on amoxicillin is reported. The molecular vibrations of amoxicillin were investigated by FTIR, FT-Raman and SERS spectroscopies. In parallel, quantum chemical calculations based on density functional theory (OFT) were used to determine the geometrical, energetic and vibrational characteristics of the molecule with particular emphasis put on the interaction and adsorption geometry of the molecule to the silver colloidal surface. The SERS spectrum of amoxicillin was recorded using a 532 nm laser line and hydroxylamine reduced silver colloid as SERS substrate. FTIR, FT-Raman and SERS spectra of amoxicillin were assigned based on OFT calculations with the hybrid B3LYP exchange-correlation functional, coupled with the standard 6-31G(d) basis set. The calculated molecular electrostatic potential (MEP) was used in conjunction with SERS data to predict the adsorption geometry of the molecule on the silver surface. (C) 2011 Elsevier B.V. All rights reserved.