Self-consistent enthalpies of formation of adamantanes by isodesmic reaction network

被引：15
|
作者：
Dorofeeva, Olga, V [1 ]
Filimonova, Marina A. [1 ]
机构：
[1] Lomonosov Moscow State Univ, Fac Chem, 1-3 Leninskie Gory, Moscow 119991, Russia
来源：
JOURNAL OF CHEMICAL THERMODYNAMICS | 2018年 / 126卷
基金：
俄罗斯基础研究基金会;
关键词：
Enthalpy of formation; Isodesmic reactions; Gaussian-4; method; Adamantanes; ACTIVE THERMOCHEMICAL TABLES; THERMODYNAMIC PROPERTIES; STANDARD ENTHALPIES; VAPOR-PRESSURES; CARBONYL-COMPOUNDS; GASEOUS-PHASE; GAS-PHASE; G4; THEORY; SUBLIMATION; COMBUSTION;
D O I：
10.1016/j.jct.2018.06.016
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
The thermochemical network of 300 isodesmic reactions was used to simultaneously adjust the enthalpies of formation for 25 adamantanes. The experimental enthalpies of formation of these compounds were treated as unknowns in the least-squares minimization of deviations between the theoretically predicted enthalpies of reaction and experimental values. The theoretical enthalpies of reactions were obtained using Gaussian-4 (G4) method. A result of a least-squares fit confirms the accuracy of experimental enthalpies of formation of 15 adamantanes, whereas the experimental measurements for 10 adamantanes require re-examination. (C) 2018 Elsevier Ltd.
引用
收藏
页码：31 / 37
页数：7
相关论文
共 50 条
  • [1] Toward a self-consistent and unitary reaction network for bigbang nucleosynthesis
    Paris, Mark W.
    Brown, Lowell S.
    Hale, Gerald M.
    Hayes-Sterbenz, Anna C.
    Jungman, Gerard
    Kawano, Toshihiko
    Fuller, George M.
    Grohs, Evan B.
    Kunieda, Satoshi
    CNR*13 - FOURTH INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS, 2014, 69
  • [2] Gas-Phase Enthalpies of Formation and Enthalpies of Sublimation of Amino Acids Based on Isodesmic Reaction Calculations
    Dorofeeva, Olga V.
    Ryzhova, Oxana N.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (19): : 3490 - 3502
  • [3] Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory
    Harris, NJ
    Ohwada, T
    Lammertsma, K
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, 19 (02) : 250 - 257
  • [4] Formation of nanocavities in dielectrics: A self-consistent modeling
    Mezel, C.
    Hallo, L.
    Bourgeade, A.
    Hebert, D.
    Tikhonchuk, V. T.
    Chimier, B.
    Nkonga, B.
    Schurtz, G.
    Travaille, G.
    PHYSICS OF PLASMAS, 2008, 15 (09)
  • [5] A MULTICONFIGURATIONAL SELF-CONSISTENT REACTION-FIELD METHOD
    MIKKELSEN, KV
    AGREN, H
    JENSEN, HJA
    HELGAKER, T
    JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05): : 3086 - 3095
  • [6] A SELF-CONSISTENT REACTION FIELD APPROACH TO LIQUID PHOTOIONIZATION
    AGREN, H
    LLANOS, CM
    MIKKELSEN, KV
    CHEMICAL PHYSICS, 1987, 115 (01) : 43 - 55
  • [7] A MULTICONFIGURATION SELF-CONSISTENT REACTION FIELD RESPONSE METHOD
    MIKKELSEN, KV
    JORGENSEN, P
    JENSEN, HJA
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (09): : 6597 - 6607
  • [8] SELF-CONSISTENT PERIODIC QUARTET FORMATION IN NUCLEAR SURFACE
    JACKSON, AD
    DELLANO, M
    PLASTINO, A
    LETTERE AL NUOVO CIMENTO, 1976, 17 (16): : 524 - 528
  • [9] The main features of self-consistent pressure profile formation
    Razumova, K. A.
    Andreev, V. F.
    Dnestrovskij, A. Yu
    Kislov, A. Ya
    Kirneva, N. A.
    Lysenko, S. E.
    Pavlov, Yu D.
    Poznyak, V. I.
    Shafranov, T. V.
    Trukhina, E. V.
    Zhuravlev, V. A.
    Donne, A. J. H.
    Hogeweij, G. M. D.
    PLASMA PHYSICS AND CONTROLLED FUSION, 2008, 50 (10)
  • [10] SELF-CONSISTENT CALCULATION OF CONDUCTIVITY IN A DISORDERED BRANCHING NETWORK
    ESSAM, JW
    PLACE, CM
    SONDHEIMER, EH
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1974, 7 (14): : L258 - L260
12345