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
  • [31] Molecular Structure and Benzene Ring Deformation of Three Cyanobenzenes from Gas-Phase Electron Diffraction and Quantum Chemical Calculations
    Campanelli, Anna Rita
    Domenicano, Aldo
    Ramondo, Fabio
    Hargittai, Istvan
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (43): : 10998 - 11008
  • [32] Molecular structure and benzene ring deformation of three ethynylbenzenes from gas-phase electron diffraction and quantum chemical calculations
    Campanelli, AR
    Arcadi, A
    Domenicano, A
    Ramondo, F
    Hargittai, I
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (05): : 2045 - 2052
  • [33] The molecular structure of N-methylsuccinimide studied by gas-phase electron diffraction (GED) and quantum-chemical methods
    Natalja Vogt
    Yuri V. Vishnevskiy
    Arkadii A. Ivanov
    Jürgen Vogt
    Lev V. Vilkov
    Russian Journal of Physical Chemistry A, Focus on Chemistry, 2008, 82 : 2286 - 2292
  • [34] The molecular structure of N-methylsuccinimide studied by gas-phase electron diffraction (GED) and quantum-chemical methods
    Vogt, Natalja
    Vishnevskiy, Yuri V.
    Ivanov, Arkadii A.
    Vogt, Juergen
    Vilkov, Lev V.
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 82 (13) : 2286 - 2292
  • [35] Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations
    Gil, Diego M.
    Tuttolomondo, Maria E.
    Blomeyer, Sebastian
    Reuter, Christian G.
    Mitzel, Norbert W.
    Ben Altabef, Aida
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (01) : 393 - 402
  • [36] Molecular Structure of 9H-Adenine Tautomer: Gas-Phase Electron Diffraction and Quantum-Chemical Studies
    Vogt, Natalja
    Dorofeeva, Olga V.
    Sipachev, Victor A.
    Rykov, Anatolii N.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (49): : 13816 - 13823
  • [37] Molecular structure, conformation, and large amplitude motion of barbituric acid as studied by gas-phase electron diffraction and quantum chemical calculations
    Olga V. Dorofeeva
    Ilya I. Marochkin
    Nikolai M. Karasev
    Igor F. Shishkov
    Heinz Oberhammer
    Structural Chemistry, 2011, 22 : 419 - 425
  • [38] Molecular structure, conformation, and large amplitude motion of barbituric acid as studied by gas-phase electron diffraction and quantum chemical calculations
    Dorofeeva, Olga V.
    Marochkin, Ilya I.
    Karasev, Nikolai M.
    Shishkov, Igor F.
    Oberhammer, Heinz
    STRUCTURAL CHEMISTRY, 2011, 22 (02) : 419 - 425
  • [39] Molecular structure of tris(cyclopropylsilyl)amine as determined by gas electron diffraction and quantum-chemical calculations
    Vishnevskiy, Yuri V.
    Abaev, Maxim A.
    Ivanov, Arkadii A.
    Vilkov, Lev V.
    Dakkouri, Marwan
    JOURNAL OF MOLECULAR STRUCTURE, 2008, 889 (1-3) : 316 - 327
  • [40] Molecular structure of 1,3-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculations
    Dorofeeva, Olga V.
    Shishkov, Igor F.
    Rykov, Anatoliy N.
    Vilkov, Lev V.
    Oberhammer, Heinz
    JOURNAL OF MOLECULAR STRUCTURE, 2010, 978 (1-3) : 35 - 40
12345