A Spectroscopic and Computational Investigation of the Conformational Structural Changes Induced by Hydrogen Bonding Networks in the Glycidol-Water Complex

被引：45

作者：

Conrad, A. R. ^{[1
]}

Teumelsan, N. H. ^{[1
]}

Wang, P. E. ^{[1
]}

Tubergen, M. J. ^{[1
]}

机构：

[1] Kent State Univ, Dept Chem, Kent, OH 44242 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 01期

基金：

美国国家科学基金会;

关键词：

TRANSFORM MICROWAVE SPECTROMETER; ALANINE-N-METHYLAMIDE; MOLECULAR-BEAM; GAS-PHASE; AB-INITIO; SPECTRUM; DIPEPTIDE; 2-AMINOETHANOL; DIMERS; ANALOG;

D O I：

10.1021/jp908351u

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：

Rotational spectra were recorded in natural abundance for the C-13 isotoporners of two conformers of glycidol. Moments of inertia from the C-13 isotoporners were used to calculate the substitution coordinates and C-C bond lengths of two glycidol monomer conformations. The structures of seven different conformational minima were found from A initio (MP2/6-311++G(d,p)) optimizations of glycidol-water. The rotational spectrum of glycidol-water wits recorded using microwave spectroscopy, and the rotational constants were determined to be A = 3902.331 (11) MHz, B = 2763.176 (3) MHz, and C = 1966.863 (3) MHz. Rotational spectra were also recorded for glycidol-(H2O)-O-18, glycidol-DbOH, and glycidol-d(O)-D2O. The rotational spectra were assigned to the lowest-energy A initio structure, and the structure was improved by fitting to the experimental moments of inertia. The best-fit structure shows evidence for structural changes in glycidol to accommodate formation of the intermolecular hydrogen bonding network: the O-C-C-O torsional angle in glycidol was found to increase from 40.8 degrees for the monomer to 49.9 degrees in the water complex.

引用

页码：336 / 342

页数：7

共 35 条

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