A graph theory method for determining the basis of homodesmic reactions for acyclic chemical compounds

被引：0
|
作者：
S. L. Khursan
A. S. Ismagilova
S. I. Spivak
机构：
[1] Russian Academy of Sciences,Institute of Chemistry, Ufa Scientific Center
[2] Bashkir State University,undefined
来源：
Doklady Physical Chemistry | 2017年 / 474卷
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
One of the techniques for theoretically determining enthalpies of formation of organic compounds is the method of homodesmic reactions. In this work, a graph theory interpretation of acyclic chemical compounds was presented, and an algorithm for constructing a basis of homodesmic reactions was developed, which makes it possible to use a homodesmic approach to calculating the enthalpy of formation. Using the developed algorithm was exemplified by building the basis of homodesmic reactions for the butyramide molecule.
引用
收藏
页码：99 / 102
页数：3
相关论文
共 50 条
  • [1] A graph theory method for determining the basis of homodesmic reactions for acyclic chemical compounds
    Khursan, S. L.
    Ismagilova, A. S.
    Spivak, S. I.
    [J]. DOKLADY PHYSICAL CHEMISTRY, 2017, 474 : 99 - 102
  • [2] Development and Automation of an Algorithm for Determining the Basis of Homodesmic Reactions
    Akhmetyanova, Albina
    Ismagilova, Albina
    [J]. Proceedings - 2021 3rd International Conference on Control Systems, Mathematical Modeling, Automation and Energy Efficiency, SUMMA 2021, 2021, : 27 - 31
  • [3] Determining the Basis of Homodesmotic Reactions of Cyclic Organic Compounds by Means of Graph Theory
    Khursan, S. L.
    Ismagilova, A. S.
    Akhmetyanova, A. I.
    [J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 92 (07) : 1312 - 1320
  • [4] Determining the Basis of Homodesmotic Reactions of Cyclic Organic Compounds by Means of Graph Theory
    S. L. Khursan
    A. S. Ismagilova
    A. I. Akhmetyanova
    [J]. Russian Journal of Physical Chemistry A, 2018, 92 : 1312 - 1320
  • [5] Graph-Theoretical Method for Determining Routes of Complex Chemical Reactions
    Spivak, S. I.
    Ismagilova, A. S.
    Khamitova, I. A.
    [J]. DOKLADY PHYSICAL CHEMISTRY, 2010, 434 : 499 - 501
  • [6] Graph-theoretical method for determining routes of complex chemical reactions
    S. I. Spivak
    A. S. Ismagilova
    I. A. Khamitova
    [J]. Doklady Physical Chemistry, 2010, 434 : 169 - 171
  • [7] PRESENTATION OF CHEMICAL TECHNOLOGICAL PROCESSES ON BASIS OF GRAPH THEORY
    KORACH, M
    HASKO, L
    [J]. KEMIAI KOZLEMENYEK, 1968, 29 (03): : 263 - &
  • [8] Application of Graph Theory to Evaluate Chemical Reactions in Cells
    Aburatani, Sachiyo
    Kokabu, Yuichi
    Teshima, Ryota
    Ogawa, Teppei
    Araki, Michihiro
    Shiarai, Tomokazu
    [J]. 8TH INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCE, 2019, 1391
  • [9] METHOD FOR DETERMINING EFFECTS OF DIFFUSION ON AUTOCATALYTIC CHEMICAL REACTIONS
    HLAVACEK, V
    SINKULE, J
    KUBICEK, M
    [J]. JOURNAL OF THEORETICAL BIOLOGY, 1972, 36 (02) : 283 - &
  • [10] METHOD FOR DETERMINING QUASI INVARIANTS IN KINETICS OF CHEMICAL REACTIONS
    Fedotov, V. Kh.
    Koltsov, N. I.
    [J]. IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA I KHIMICHESKAYA TEKHNOLOGIYA, 2016, 59 (05): : 72 - 76
12345