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
收藏
页码：63 / 68
页数：6
相关论文
共 50 条
  • [1] Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers
    Noto, R
    Leone, M
    La Manna, G
    Bruge, F
    Fornili, SL
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 422 : 35 - 48
  • [2] Molecular aggregation in neat 2-methoxyethanol and in 2-methoxyethanol/acrylamide solutions -: A study by Raman spectroscopy and ab initio calculations
    da Costa, A. M. Amorim
    Duarte, A. S. R.
    Amado, A. M.
    VIBRATIONAL SPECTROSCOPY, 2006, 42 (02) : 302 - 308
  • [3] VIBRATIONAL SPECTROSCOPY AND AB-INITIO CALCULATIONS ON ALKYL XANTHATES
    HUANG, FK
    GARRELL, RL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 285 - PHYS
  • [4] Conformational analysis of piperazine by vibrational spectroscopy and ab initio calculations
    Marques, MPM
    De Carvalho, LAEB
    SPECTROSCOPY OF BIOLOGICAL MOLECULES: MODERN TRENDS, 1997, : 549 - 550
  • [5] C-H•••O bonded dimers in liquid 4-methoxybenzaldehyde:: A study by NMR, vibrational spectroscopy, and ab initio calculations
    Karger, N
    da Costa, AMA
    Ribeiro-Claro, PJA
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (43): : 8672 - 8677
  • [6] Conformational stability of trimethylphosphate studied by vibrational spectroscopy and ab initio calculations
    J Parallel Distrib Comput, 2 (157):
  • [7] Conformational stability of trimethylphosphate studied by vibrational spectroscopy and ab initio calculations
    1600, (349):
  • [8] Ab initio study of the vibrational properties of acetic acid monomers and dimers
    Burneau, A
    Génin, F
    Quilès, F
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (22) : 5020 - 5029
  • [9] CONFORMATIONAL STABILITY OF TRIMETHYLPHOSPHATE STUDIED BY VIBRATIONAL SPECTROSCOPY AND AB-INITIO CALCULATIONS
    SABLINSKAS, V
    HORN, A
    KLAEBOE, P
    JOURNAL OF MOLECULAR STRUCTURE, 1995, 349 : 157 - 160
  • [10] C-H [midline ellipsis] O bonded dimers in liquid 4-methoxybenzaldehyde: A Study by NMR, vibrational spectroscopy, and ab initio calculations
    Karger, N.
    Amorim, da Costa, A.M.
    Ribeiro-Claro, Paulo J. A.
    Journal of Physical Chemistry A, 103 (43): : 8672 - 8677
12345