Molecular structure of tryptamine in gas phase according to gas electron diffraction method and quantum chemistry calculations

被引：2

作者：

Marochkin, Ilya I. ^{[1
]}

Altova, Ekaterina P. ^{[1
]}

Rykov, Anatolii N. ^{[1
]}

Shishkov, Igor F. ^{[1
]}

机构：

[1] Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1148卷

基金：

俄罗斯基础研究基金会;

关键词：

Tryptamine; Molecular equilibrium structure; Gas electron diffraction; Standard enthalpy of formation; DENSITY-FUNCTIONAL THEORIES; GAUCHE; ENTHALPIES; AGONISTS; TRANS;

D O I：

10.1016/j.molstruc.2017.07.016

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：

The molecular structure of tryptamine was studied by gas-phase electron diffraction (GED) and quantum chemical calculations (DFT/B3LYP and MP2 methods with cc-pVTZ basis set). The best fit of the experimental scattering intensities (R-factor = 3.8%) was obtained for the four-conformer model. The experimental structural parameters are found to be in good agreement with the results of theoretical calculations. The geometric parameters of gaseous tryptamine are compared with those in the crystal phase. The standard enthalpy of formation of tryptamine in the gas phase was calculated using Gaussian-4 theory, yielding value of 133.6 +/- 33 kJ/mol. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：179 / 184

页数：6

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