The correlation between aromaticity and stability in planar N2X2 (X = O, S, SE, and TE) species

被引：3
|
作者：
Zhang, Yan
Xu, Yu
Li, Qian Shu [1 ]
机构：
[1] Beijing Inst Technol, Inst Chem Phys, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
[2] Natl Cent Univ, Coll Live & Environm Sci, Beijing 100081, Peoples R China
来源：
MOLECULAR PHYSICS | 2007年 / 105卷 / 13-14期
关键词：
D O I：
10.1080/00268970701444649
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Five isomers of N2O2 and a series of planar alternate four- membered ring N2X2 ( X = O, S, Se, and Te) species have been examined with both the B3LYP and the CCSD methods. The 6- 311+G * basis set is used for O, S, Se and the SDD pseudo potential basis set is used for the heavier atom Te. The aromaticity, the stability, and the relationship between them, are discussed in terms of the nucleus independent chemical shifts ( NICS), the transition state ( TS) barriers. Little correlation is observed between aromaticity and stability of the present species.
引用
收藏
页码：1883 / 1889
页数：7
相关论文
共 50 条
  • [1] MOSSBAUER-SPECTROSCOPY OF DY2O2X (X=S, SE, TE)
    CHAPPERT, J
    ABBAS, Y
    ROSSATMIGNOD, J
    [J]. PHYSICA B & C, 1977, 86 (JAN-M): : 102 - 104
  • [2] Structures and aromaticity of the planar B2XY (X = N, P and Y = O, S, Se) and Al2MN (M = C, Si, Ge and N = S, Se) clusters
    Xu, Wen Guo
    Zhang, Rui Chun
    Lu, Shi Xiang
    Zhang, Yuan Chun
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 894 (1-3): : 1 - 8
  • [3] Correlation between Electronic Structure and Electron Conductivity in MoX2 (X = S, Se, and Te)
    Muzakir, Saifful Kamaluddin
    [J]. ADVANCED MATERIALS FOR SUSTAINABILITY AND GROWTH, 2017, 1901
  • [4] Versatile binding modes of acyclic N2X2 (X = O, S and P) ligands towards [GeCl]+ and AuCl units
    Maurya, Devesh
    Karmakar, Joy
    Sahoo, Padmini
    Raut, Ravindra K.
    Majumdar, Moumita
    [J]. INORGANICA CHIMICA ACTA, 2020, 503
  • [5] Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2and only one σ-hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study
    Massahi, Shokofeh
    Ghobadi, Masoud
    Nikoorazm, Mohsen
    [J]. THEORETICAL CHEMISTRY ACCOUNTS, 2020, 139 (10)
  • [6] Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2 and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study
    Shokofeh Massahi
    Masoud Ghobadi
    Mohsen Nikoorazm
    [J]. Theoretical Chemistry Accounts, 2020, 139
  • [7] Two-photon excitation in H2X (X = O, S, Se, Te)
    Wang Hong-Bin
    Jiang Gang
    Zhu Zheng-He
    Wan Ming-Jie
    [J]. ACTA PHYSICA SINICA, 2013, 62 (19)
  • [8] Interfaces between MoOx and MoX2(X=S,Se,and Te)
    陈凤鸣
    刘金鑫
    郑晓明
    刘龙慧
    谢海鹏
    宋飞
    高永立
    黄寒
    [J]. Chinese Physics B, 2020, 29 (11) : 127 - 137
  • [9] Interfaces between MoOx and MoX2 (X = S, Se, and Te)*
    Chen, Fengming
    Liu, Jinxin
    Zheng, Xiaoming
    Liu, Longhui
    Xie, Haipeng
    Song, Fei
    Gao, Yongli
    Huang, Han
    [J]. CHINESE PHYSICS B, 2020, 29 (11)
  • [10] Theoretical study of [N3X]+ (X = O, S, Se, Te) systems
    Li, QS
    Cheng, LP
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (29): : 5561 - 5565
12345