Conformational distribution of gas-phase glycerol

被引：34

作者：

Chelli, R

Gervasio, FL

Gellini, C

Procacci, P

Cardini, G

Schettino, V

机构：

[1] Univ Florence, Dipartimento Chim, I-50121 Florence, Italy

[2] European Lab Nonlinear Spect, I-50125 Florence, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 47期

关键词：

D O I：

10.1021/jp002677e

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：

Combining ab initio and statistical mechanics calculations we have determined the conformational distribution of gas-phase glycerol at different temperatures. The obtained results are consistent with infrared spectroscopy and electron diffraction measurements and are in excellent agreement with previous molecular dynamics simulation data.

引用

页码：11220 / 11222

页数：3

共 19 条

[1] INTRA-MOLECULAR HYDROGEN BONDS IN ETHYLENE GLYCOL, GLYCEROL, AND ETHYLENE CHLOROHYDRIN [J].

BASTIANSEN, O .

ACTA CHEMICA SCANDINAVICA, 1949, 3 (04) :415-421

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

BECKE, AD .

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

[3] Density functional calculation of structural and vibrational properties of glycerol [J].

Chelli, R ;

Gervasio, FL ;

Gellini, C ;

Procacci, P ;

Cardini, G ;

Schettino, V .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (22) :5351-5357

[4] Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding [J].

Chelli, R ;

Procacci, P ;

Cardini, G ;

Califano, S .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (05) :879-885

[5]

Foresman J., 2015, Exploring Chemistry with Electronic Structure Methods, V3rd

[6]

Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V16, P01

[7] Ground state of 1,6-bridged [10] annulenes: Infrared and Raman spectra and density functional calculations [J].

Gellini, C ;

Salvi, PR ;

Vogel, E .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (14) :3110-3116

[8] Low-frequency vibrations of all-trans-retinal:: Far-infrared and Raman spectra and density functional calculations [J].

Gervasio, FL ;

Cardini, G ;

Salvi, PR ;

Schettino, V .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (12) :2131-2136

[9] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[10] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

← 1 2 →