Delocalized π36 Bond in OX2 (X=Halogen) Molecules

被引：2
|
作者：
Tang, Yi-han [1 ]
Yang, Pu [2 ]
Chen, Meng-yuan [2 ]
Wang, Yu-ru [1 ]
Wang, Jia-xin [2 ]
Xu, Jia-wei [2 ,3 ]
机构：
[1] Changzhou Univ, Sch Petrochem Engn, Changzhou 213164, Peoples R China
[2] Nanjing Normal Univ, Sch Chem & Mat Sci, Jiangsu Collaborat Innovat Ctr Biomed Funct Mat, Jiangsu Key Lab New Power Batteries, Nanjing 210023, Peoples R China
[3] Nanjing Normal Univ, Jiangsu Key Lab Numer Simulat Large Scale Complex, Nanjing 210023, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2022年 / 35卷 / 03期
关键词：
Theoretical and computational chemistry; Valence shell electron pair repulsion theory; Delocalized pi bond; Delocalization stabilization energy; Dihalogen monoxide; CONSISTENT BASIS-SETS; ZETA VALENCE QUALITY; THERMAL-DECOMPOSITION; TRIMETHYLENEMETHANE; GEOMETRY;
D O I：
10.1063/1674-0068/cjcp2006101
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
OX2 (X=halogen) molecules was studied theoretically. Calculation results show that delocalized pi(6)(3) bonds exist in their electronic structures and O atoms adopt the sp(2) type of hybridization, which violates the prediction of the valence shell electron pair repulsion theory of sp a type. Delocalization stabilization energy is proposed to measure the contribution of delocalized pi(6)(3) bond to energy decrease and proves to bring extra-stability to the molecule. These phenomena can be summarized as a kind of coordinating effect.
引用
收藏
页码：542 / 550
页数：9
相关论文
共 50 条
  • [31] Opposite effects of sleep rebound on orexin OX1 and OX2 receptor expression in rat brain
    D'Almeida, V
    Hipólide, DC
    Raymond, R
    Barlow, KBL
    Parkes, JH
    Pedrazzoli, M
    Tufik, S
    Nobrega, JN
    MOLECULAR BRAIN RESEARCH, 2005, 136 (1-2): : 148 - 157
  • [32] A comparison of the distribution of orexin A and the orexin receptors, OX1 and OX2, in lean and obese Zucker rats
    Bewick, GA
    Smith, SL
    Viggers, JA
    Guerin, CJ
    Heal, DJ
    Cheetham, SC
    BRITISH JOURNAL OF PHARMACOLOGY, 2000, 129 : U81 - U81
  • [33] Functional and binding kinetic studies make a distinction between OX1 and OX2 orexin receptor antagonists
    Faedo, Stefania
    Perdona, Elisabetta
    Antolini, Marinella
    di Fabio, Romano
    Pich, Emilio Merlo
    Corsi, Mauro
    EUROPEAN JOURNAL OF PHARMACOLOGY, 2012, 692 (1-3) : 1 - 9
  • [34] Orexins activate histaminergic neurons in the tuberomammillary nucleus via the OX2 receptor
    Tsujino, N
    Yamanaka, A
    Funahashi, H
    Honda, K
    Tominaga, M
    Sakurai, T
    Shioda, S
    Goto, K
    JAPANESE JOURNAL OF PHARMACOLOGY, 2002, 88 : 137P - 137P
  • [35] 用于改善睡眠障碍的OX1/OX2受体拮抗剂Almorexant
    邢爱敏
    药学进展, 2009, 33 (11) : 524 - 526
  • [36] On the assignment of nickel oxidation states of the Ox1, Ox2 forms of methyl-coenzyme M reductase
    Telser, J
    Horng, YC
    Becker, DF
    Hoffman, BM
    Ragsdale, SW
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (01) : 182 - 183
  • [37] BOND CHARACTERS AND NUCLEAR QUADRUPOLE COUPLING CONSTANTS OF HALOGEN MOLECULES
    HAMANO, H
    JOURNAL OF CHEMICAL PHYSICS, 1959, 30 (02): : 598 - 599
  • [38] Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant
    Yin, Jie
    Mobarec, Juan Carlos
    Kolb, Peter
    Rosenbaum, Daniel M.
    NATURE, 2015, 519 (7542) : 247 - +
  • [39] The Halogen Bond to Ethers - Prototypic Molecules and Experimental Electron Density
    Schmidt, Annika
    Krupp, Anna
    Kleinheider, Johannes
    Binnenbrinkmann, Tamara M. L.
    Wang, Ruimin
    Englert, Ulli
    Strohmann, Carsten
    ACS OMEGA, 2024, 9 (32): : 35037 - 35045
  • [40] THE NUCLEOTIDE-SEQUENCES OF THE TAIL FIBER GENE 36 OF BACTERIOPHAGE-T2 AND OF GENES 36 OF THE T-EVEN TYPE ESCHERICHIA-COLI PHAGES K3 AND OX2
    RIEDE, I
    DREXLER, K
    ESCHBACH, ML
    NUCLEIC ACIDS RESEARCH, 1985, 13 (02) : 605 - 616
12345