Quantum-chemical study, IR spectra, and intramolecular hydrogen bonds in dimeric 5- and 6-methyluracils

被引：0
|
作者：
V. A. Naumov
M. A. Tafipol’skii
V. S. Reznik
机构：
[1] Russian Academy of Sciences,Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center
[2] University of Augsburg,undefined
来源：
Russian Journal of General Chemistry | 2004年 / 74卷
关键词：
Hydrogen; Hydrogen Bond; Comparative Analysis; Adenine; Force Constant;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Comparative analysis of the geometry, atomic charges, force constants, and IR spectra of crystals of isomeric 5- and 6-methyluracils was performed by quantum-chemical methods. Dimeric and trimeric associates of C-methyluracil molecules and their dimers with adenine were calculated in order to estimate the energies of intramolecular hydrogen bonds. Thymine in DNA is impossible to replace by 6-methyluracillargely by steric reasons.
引用
收藏
页码：1926 / 1935
页数：9
相关论文
共 50 条
  • [41] Experimental and quantum-chemical study of the mechanism of oxidation of 5-hydroxy-6-methyl-uracil by molecular oxygen in the presence of copper(II) ions
    Murinov, Yu. I.
    Nugumanov, T. R.
    Ivanov, S. P.
    Kletskii, M. E.
    Kamaletdinov, I. F.
    Minkin, V. I.
    CHEMISTRY OF HETEROCYCLIC COMPOUNDS, 2009, 45 (04) : 461 - 467
  • [42] Quantum chemical study of tautomeric equilibriums, intramolecular hydrogen bonds, and π-electron delocalization in the first singlet and triplet excited states of 2-selenoformyl-3-thioxo-propionaldehyde
    Rafat, Ramin
    Nakhaei, Ebrahim
    Zargari, Farshid
    Gorgichi, Faezeh
    Nowroozi, Alireza
    JOURNAL OF SULFUR CHEMISTRY, 2023, 44 (04) : 432 - 446
  • [43] A quantum-chemical study of the possibility to synthesize nuclear spin isomers of water by homogeneous catalytic hydrogenation of compounds containing semipolar X→O bonds (X = N, P, S) with hydrogen
    Ustynyuk, Yu. A.
    Gavrikov, A. V.
    Sergeev, N. M.
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 81 (07) : 1092 - 1099
  • [44] A quantum-chemical study of the possibility to synthesize nuclear spin isomers of water by homogeneous catalytic hydrogenation of compounds containing semipolar X → O bonds (X = N, P, S) with hydrogen
    Yu. A. Ustynyuk
    A. V. Gavrikov
    N. M. Sergeev
    Russian Journal of Physical Chemistry A, 2007, 81 : 1092 - 1099
  • [45] An ab initio quantum-chemical study of C6H5S(O)CH3 and C6H5S(O)CF3
    Bzhezovskii, VM
    Il'chenko, NN
    Chura, MB
    Gorb, LG
    Yagupol'skii, LM
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2005, 75 (01) : 86 - 93
  • [46] An ab initio Quantum-Chemical Study of C6H5S(O)CH3 and C6H5S(O)CF3
    V. M. Bzhezovskii
    N. N. Il’chenko
    M. B. Chura
    L. G. Gorb
    L. M. Yagupol’skii
    Russian Journal of General Chemistry, 2005, 75 : 86 - 93
  • [47] Quantum-chemical study of chlorophosphoranes: I. Structure of the (C6H5)2PCl3 molecule in gaseous and crystalline states
    Feshin, V. P.
    Feshina, E. V.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2009, 79 (10) : 2116 - 2120
  • [48] Quantum-chemical study of chlorophosphoranes: I. Structure of the (C6H5)2PCl3 molecule in gaseous and crystalline states
    V. P. Feshin
    E. V. Feshina
    Russian Journal of General Chemistry, 2009, 79 : 2116 - 2120
  • [49] 5-MEMBERED AND 6-MEMBERED NONCLASSIC 4-PI-ELECTRON HETEROCYCLIC-COMPOUNDS CONTAINING BORON AND ALUMINUM ATOMS - QUANTUM-CHEMICAL STUDY
    GLUZ, EB
    KLETSKII, ME
    MINYAEV, RM
    MINKIN, VI
    ZHURNAL ORGANICHESKOI KHIMII, 1995, 31 (03): : 466 - 471
  • [50] Propagator quantum chemical study of S-cis-(Z)-2-(2-formylethenyl)pyrrole: electronic structure and aspects of intramolecular hydrogen bond manifestation in ionization spectra
    Trofimov, A. B.
    Belogolova, A. M.
    Soshnikov, D. Yu
    Moskovskaya, T. E.
    Vitkovskaya, N. M.
    Trofimov, B. A.
    RUSSIAN CHEMICAL BULLETIN, 2017, 66 (12) : 2241 - 2247
12345