Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate

被引：16

作者：

Goubet, M. ^{[1
]}

Motiyenko, R. A. ^{[1
,4
]}

Real, F. ^{[1
]}

Margules, L. ^{[1
]}

Huet, T. R. ^{[1
]}

Asselin, P. ^{[2
]}

Soulard, P. ^{[2
]}

Krasnicki, A. ^{[3
]}

Kisiel, Z. ^{[3
]}

Alekseev, E. A. ^{[4
]}

机构：

[1] Univ Sci & Technol Lille 1, Lab Phys Lasers Atomes & Mol, CNRS, UMR 8523, F-59655 Villeneuve Dascq, France

[2] Univ Paris 06, Lab Dynam Interact & React, CNRS, UMR 7075, F-75252 Paris 05, France

[3] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland

[4] Inst Radio Astron NASU, UA-61002 Kharkov, Ukraine

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 11期

关键词：

ELECTRIC-DIPOLE MOMENTS; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; MICROWAVE-SPECTRUM; CORE-VALENCE; SPECTROSCOPY; CONFORMERS; MODEL; BORON;

D O I：

10.1039/b817361c

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：

Spectra of ethyl carbamate (urethane) in the gas phase have been recorded in the microwave (4-20 GHz), millimeter-wave (49-118 GHz and 150-235 GHz) and mid-infrared (1000-1900 cm(-1)) regions. At the same time, high level ab initio calculations have been performed in order to both predict the experimental results and help in understanding the physical properties of the system. An extensive set of spectroscopic constants for the two most stable conformers in the gas phase, that might be useful for astrophysical databases, has been derived from the observed signals. The most stable conformer has been unambiguously identified. Then, the influence of a weak intramolecular hydrogen bond on the conformational stability has been discussed on the basis of theoretical and experimental results.

引用

页码：1719 / 1728

页数：10

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