On the conformation of neat acrylamide dimers - a study by ab initio calculations and vibrational spectroscopy

被引：19

作者：

Duarte, ASR ^{[1
]}

da Costa, AMA ^{[1
]}

Amado, AM ^{[1
]}

机构：

[1] Univ Coimbra, FCT, Unidade I&D Quim Fis Mol, P-3004535 Coimbra, Portugal

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 723卷 / 1-3期

关键词：

acrylamide; Raman and infrared spectroscopy;

D O I：

10.1016/j.theochem.2005.02.008

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：

Ab initio harmonic B3LYP/6-31G* derived force fields were used, in order to perform normal mode analysis for the most stable monomers and dimers of neat acrylamide. An interpretation of the FTIR and Raman spectra for solid neat acrylamide and for its aqueous solutions was carried out for the dimeric aggregates of the compound derived from the most stable monomeric species, in the light of intra- and intermolecular hydrogen-bond interactions and steric effects. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：63 / 68

页数：6

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