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
相关论文
共 50 条
  • [21] Equilibrium conformation of dimethylaminodichlorophosphine molecule: the use of the results of quantum-chemical calculations and spectroscopic measurements in the analysis of gas-phase electron diffraction data
    L. S. Khaikin
    O. E. Grikina
    S. S. Kramarenko
    E. A. Zhilinskaya
    B. I. Zhilinskii
    Russian Chemical Bulletin, 2001, 50 : 1550 - 1562
  • [22] Equilibrium conformation of dimethylaminodichlorophosphine molecule: the use of the results of quantum-chemical calculations and spectroscopic measurements in the analysis of gas-phase electron diffraction data
    Khaikin, LS
    Grikina, OE
    Kramarenko, SS
    Zhilinskaya, EA
    Zhilinskii, BI
    RUSSIAN CHEMICAL BULLETIN, 2001, 50 (09) : 1550 - 1562
  • [23] The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations
    Hargittai, M
    Schwerdtfeger, P
    Réffy, B
    Brown, R
    CHEMISTRY-A EUROPEAN JOURNAL, 2003, 9 (01) : 327 - 333
  • [24] Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods
    Vishnevskiy, Yuri V.
    Vogt, Natalja
    Korepanov, Vitaliy I.
    Ivanov, Arkadii A.
    Vilkov, Lev V.
    Kuznetsov, Vladimir V.
    Mahova, Nina N.
    STRUCTURAL CHEMISTRY, 2009, 20 (03) : 435 - 442
  • [25] Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods
    Yuri V. Vishnevskiy
    Natalja Vogt
    Vitaliy I. Korepanov
    Arkadii A. Ivanov
    Lev V. Vilkov
    Vladimir V. Kuznetsov
    Nina N. Mahova
    Structural Chemistry, 2009, 20 : 435 - 442
  • [26] Gas-Phase Electron Diffraction and Quantum-Chemical Studies of the Molecular Structure of N,N-dimethyldiaziridine
    E. G. Atavin
    A. V. Golubinskii
    M. V. Popik
    V. V. Kuznetsov
    N. N. Makhova
    A. V. Anikeeva
    L. V. Vilkov
    Journal of Structural Chemistry, 2003, 44 : 784 - 789
  • [27] Gas-phase electron diffraction and quantum-chemical studies of the molecular structure of N,N-dimethyldiaziridine
    Atavin, EG
    Golubinskii, AV
    Popik, MV
    Kuznetsov, VV
    Makhova, NN
    Anikeeva, AV
    Vilkov, LV
    JOURNAL OF STRUCTURAL CHEMISTRY, 2003, 44 (05) : 784 - 789
  • [28] Equilibrium structure and relative stability of glyceraldehyde conformers: Gas-phase electron diffraction (GED) and quantum-chemical studies
    Vogt, Natalja
    Atavin, Evgenii G.
    Rykov, Anatolii N.
    Popov, Evgenii V.
    Vilkov, Lev V.
    JOURNAL OF MOLECULAR STRUCTURE, 2009, 936 (1-3) : 125 - 131
  • [29] Electron Diffraction Determination of Equilibrium Structure for Rigid Molecules. Equilibrium Configuration of 1,2-Thiaarsol According to Gas-Phase Electron Diffraction and Quantum-Chemical Data
    Yu. I. Tarasov
    I. V. Kochikov
    D. M. Kovtun
    N. Vogt
    B. K. Novosadov
    A. S. Saakyan
    Journal of Structural Chemistry, 2004, 45 : 778 - 785
  • [30] Electron diffraction determination of equilibrium structure for rigid molecules. Equilibrium configuration of 1,2-thiaarsol according to gas-phase electron diffraction and quantum-chemical data
    Tarasov, YI
    Kochikov, IV
    Kovtun, DM
    Vogt, N
    Novosadov, BK
    Saakyan, AS
    JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 45 (05) : 778 - 785
12345