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

共 28 条

[1]

[Anonymous], INDIRECT FOOD ADDITI

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4]

Berg U, 1996, J COMPUT CHEM, V17, P396, DOI 10.1002/(SICI)1096-987X(199603)17:4<396::AID-JCC2>3.0.CO

[5]

2-P

[6] Genotoxicity of acrylamide and glycidamide [J].

Besaratinia, A ;

Pfeifer, GP .

JNCI-JOURNAL OF THE NATIONAL CANCER INSTITUTE, 2004, 96 (13) :1023-1029

[7] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[8] PROTON-TRANSFER IN THE MONOHYDRATED AND THE DIHYDRATED COMPLEXES OF HF AND HCL - AN MP2/6-31+G(ASTERISK-ASTERISK) AB-INITIO STUDY IN THE SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION [J].

CHIPOT, C ;

GORB, LG ;

RIVAIL, JL .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (06) :1601-1607

[9] Density functional theory study of transition-metal compounds containing metal-metal bonds. 2. Molecular structures and vibrational spectra of dinuclear tetracarboxylate compounds of molybdenum and rhodium [J].

Cotton, FA ;

Feng, XJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (14) :3387-3397

[10] Density functional theory study of transition-metal compounds containing metal-metal bonds .1. Molecular structures of dinuclear compounds by complete geometry optimization [J].

Cotton, FA ;

Feng, XJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (32) :7514-7520

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