Probing of different conformations of piperazine using Raman spectroscopy

被引:34
作者
SenGupta, Sumana [1 ]
Maiti, Nandita [1 ]
Chadha, Ridhima [1 ]
Kapoor, Sudhir [1 ]
机构
[1] Bhabha Atom Res Ctr, Radiat & Photochem Div, Bombay 400085, Maharashtra, India
关键词
Piperazine; Conformation; Ag nanoparticles; Surface Enhanced Raman Scattering; GOLD NANOPARTICLES; SURFACE; SILVER; ADSORPTION; SCATTERING; SERS; DFT; ENHANCEMENT; EXCITATION; PARTICLES;
D O I
10.1016/j.chemphys.2014.03.011
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Piperazine exists in a number of energetically close structural conformations, and here, we investigated the dependence of their relative abundance on the surrounding conditions by using Raman and SERS spectroscopy in pure solid, aqueous solution and Ag hydrosol. The experimental results were interpreted by DFT calculations using B3LYP functional with aug-cc-pvdz/LANL2DZ basis sets. In the chair form of piperazine, which is more stable than the skewed boat by similar to 8 kcal mol(-1), the two N-H bonds can remain equatorial or axial, leading to three different conformations, eq-eq, eq-ax and ax-ax. The calculated Raman spectrum of the lowest energy eq-eq conformation corresponds well with the experimental spectrum in pure solid, indicating eq-eq to be predominant. But, the contribution of the eq-ax conformation was found to be maximum in aqueous solution. The SERS spectrum revealed that eq-ax conformation was preferably adopted as piperazine was adsorbed vertically through its axial N-atom over silver nanoparticle surface. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:55 / 62
页数:8
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