Amide bands in the IR spectra of urethanes

被引：60

作者：

Suchkova, G. G. ^{[1
]}

Maklakov, L. I. ^{[1
]}

机构：

[1] Kazan State Architect & Civil Engn Univ, Dept Phys, Kazan 420043, Russia

来源：

VIBRATIONAL SPECTROSCOPY | 2009年 / 51卷 / 02期

关键词：

Amide bands; Urethanes; B3LYP; N-METHYLACETAMIDE; VIBRATIONAL-SPECTRA; QUANTUM-CHEMISTRY; INFRARED-SPECTRA; METHYLCARBAMATE; TRANS;

D O I：

10.1016/j.vibspec.2009.09.002

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The objective of this article is investigation of the normal modes of vibrations of molecules containing amide or urethane groups. Comparison between methyl-N-methylcarbamate (MMC) and N-methylacetamide (NMA) has been discussed. Density functional (DFT) calculations at B3LYP/6-31G(d) level have been employed to investigate the normal modes of MMC and several simple urethanes. This level was used as a compromise between accuracy and applicability to larger systems. The obtained results are in good agreement with experimental spectra. Finally, we have confirmed that the use of "amide terminology" is correct when addressing urethane molecules. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：333 / 339

页数：7

共 31 条

[11] Vibrational spectroscopy of N-methylacetamide revisited
Herrebout, WA
Clou, K
Desseyn, HO
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (20) : 4865 - 4881
[12] SEGMENTED CO-POLYETHERS WITH URETHANE AND UREA OR SEMI-CARBAZIDE LINKS FOR BLOOD-CIRCULATION SYSTEMS .2. INFRARED-SPECTROSCOPIC INVESTIGATIONS
HUMMEL, DO
ELLINGHORST, G
KHATCHATRYAN, A
STENZENBERGER, HD
[J]. ANGEWANDTE MAKROMOLEKULARE CHEMIE, 1979, 82 (NOV): : 129 - 148
[13] The calculation of absorption curves in the IR spectra of free and associated methyl-N-methylcarbamate molecules
Kuznetsova, LM
Furer, VL
Maklakov, LI
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1997, 415 (1-2) : 157 - 160
[14] Quantum chemistry studies of far-infrared spectra of aromatic urethanes
Maklakov, L. I.
Suchkova, G. G.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2008, 71 (01) : 238 - 244
[15] MAKLAKOV LI, 1981, ZH PRIKL SPEKTROSK, V34, P270
[16] MAKLAKOV LI, 1982, J APPL SPECTROSC, V36, P508
[17] MAKLAKOV LI, 1979, J APPL SPECTROSC, V31, P692
[18] CONFORMERS OF TRANS-N-METHYLACETAMIDE - ABINITIO STUDY OF GEOMETRIES AND VIBRATIONAL-SPECTRA
MIRKIN, NG
KRIMM, S
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1991, 242 : 143 - 160
[19] CHARACTERISTIC INFRARED BANDS OF MONOSUBSTITUTED AMIDES
MIYAZAWA, T
SHIMANOUCHI, T
MIZUSHIMA, SI
[J]. JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (02) : 408 - 418
[20] INFRARED SPECTRA AND STRUCTURE OF POLYURETHANE ELASTOMERS FROM POLYTETRAHYDROFURAN, DIPHENYLMETHANE-4, 4'-DIISOCYANATE, AND ETHYLENEDIAMINE
NAKAYAMA, K
INO, T
MATSUBAR.I
[J]. JOURNAL OF MACROMOLECULAR SCIENCE-CHEMISTRY, 1969, A 3 (05): : 1005 - &

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