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

页码：81 / 83

页数：3

共 22 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[3]

Frisch M., 2009, Gaussian 09, V201

[4] The equilibrium molecular structure of 3-cyanopyridine according to gas-phase electron diffraction and microwave data and the results of quantum-chemical calculations [J].

Khaikin, Leonid S. ;

Vogt, Natalja ;

Rykov, Anatoliy N. ;

Grikina, Olga E. ;

Vogt, Jurgen ;

Kochikov, Igor V. ;

Ageeva, Evgeniya S. ;

Shishkov, Igor F. .

MENDELEEV COMMUNICATIONS, 2018, 28 (03) :236-238

[5] Large-amplitude motion in 1,4-cyclohexadiene and 1,4-dioxin: theoretical background for joint treatment of spectroscopic, electron diffraction and ab initio data [J].

Kochikov, IV ;

Tarasov, YI ;

Vogt, N ;

Spiridonov, VP .

JOURNAL OF MOLECULAR STRUCTURE, 2002, 607 (2-3) :163-174

[6] 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

[7] Note on an approximation treatment for many-electron systems [J].

Moller, C ;

Plesset, MS .

PHYSICAL REVIEW, 1934, 46 (07) :0618-0622

[8] Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited [J].

Peterson, KA ;

Dunning, TH .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (23) :10548-10560

[9] A FULL COUPLED-CLUSTER SINGLES AND DOUBLES MODEL - THE INCLUSION OF DISCONNECTED TRIPLES [J].

PURVIS, GD ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1910-1918

[10] A 5TH-ORDER PERTURBATION COMPARISON OF ELECTRON CORRELATION THEORIES [J].

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA ;

HEADGORDON, M .

CHEMICAL PHYSICS LETTERS, 1989, 157 (06) :479-483

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