Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations

被引：4
|
作者：
Altova, Ekaterina P. [1 ,2 ]
Rykov, Anatolii N. [1 ]
Vogt, Natalja [1 ,2 ]
Shishkov, Igor F. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
[2] Univ Ulm, Sect Chem Informat Syst, D-89081 Ulm, Germany
来源：
MENDELEEV COMMUNICATIONS | 2021年 / 31卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
equilibrium molecular structures; syn and anti conformers; pseudo-conformer model; orotic acid; gas-phase electron diffraction; coupled-cluster computations; BASIS-SETS; BENCHMARK;
D O I：
10.1016/j.mencom.2021.01.025
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The accurate equilibrium structures of planar anti and syn orotic acid conformers with different positions of the carboxyl group with respect to the C=C bond were determined from gas-phase electron diffraction data using the dynamic model and taking into account anharmonic vibrational corrections calculated with ab initio force field. The high accuracy of coupled-cluster computations was exploited in the analysis of structural effects due to electron-acceptor substituents.
引用
收藏
页码：81 / 83
页数：3
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