Surface enhanced Raman spectroscopy (SERS) and density functional theory (DFT) study for understanding the regioselective adsorption of pyrrolidinone on the surface of silver and gold colloids
Surface enhanced Raman spectroscopy (SERS) and density functional theory (DFT) study for understanding the regioselective adsorption of pyrrolidinone on the surface of silver and gold colloids
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DOI：
10.1016/j.molstruc.2009.06.039
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发表时间：
2009-10-29
影响因子：
3.8
通讯作者：
Leszczynski, Jerzy
中科院分区：
文献类型：
--
作者：
Mdluli, Phumlane S.;Sosibo, Ndabenhle M.;Leszczynski, Jerzy
利用密度泛函理论（DFT）和表面增强拉曼光谱（Sers）研究了聚乙烯吡咯烷酮（PVP）与银和金纳米粒子表面金属原子的相互作用。利用Sers技术研究了PVP单体吡咯烷酮和N-甲基-2-吡咯烷酮在金、银胶体表面的吸附，并通过DFT量子化学计算关联了它们的能带归属。通常，N-甲基-2-吡咯烷酮和吡咯烷酮在银和金胶体表面上的吸附通过吡咯烷基环的氮或羧基的化学吸附发生，其中可能的相互作用通过环的氮和羧基同时发生。Sers实验研究和密度泛函理论计算表明，吡咯烷酮和N-甲基-2-吡咯烷酮都是通过羰基的非键电子选择性吸附在银和金胶体表面的. (C)2009爱思唯尔有限公司版权所有。
The interaction between polyvinyl pyrrolidone (PVP) and the metal atoms on the surface of silver and gold nanoparticles was studied theoretically and experimentally using density function theory (DFT) and surface enhanced Raman spectroscopy (SERS). The attachment of pyrrolidinone and N-methyl-2-pyrrolidinone (monomers of PVP) on the surface gold and silver colloids was probed using the SERS and the band assignments correlated through the DFT quantum chemical calculations. Commonly, the adsorption of N-methyl-2-pyrrolidinone and pyrrolidinone on the surface of silver and gold colloids occurs through the chemisorption of the nitrogen or carboxylic group of the pyrrolidyl ring, with a possible interaction occurring simultaneously via both the nitrogen and carboxylic groups of the ring. SERS experimental investigations and the subsequent DFT theoretical calculations show that both pyrrolidinone and N-methyl-2-pyrrolidinone are selectively adsorbed on silver and gold colloid surfaces preferably via the non-bonding electrons of the carbonyl group. (C) 2009 Elsevier B.V. All rights reserved.