Effect of substitution on the structures, properties, and aromaticity of 1-H-boratabenzene anion

被引：22
|
作者：
Pasdar, Hoda [2 ]
Ghiasi, Reza [1 ]
机构：
[1] Islamic Azad Univ, E Tehran Branch, Dept Chem, Tehran, Iran
[2] Islamic Azad Univ, N Tehran Branch, Dept Chem, Tehran, Iran
来源：
MAIN GROUP CHEMISTRY | 2009年 / 8卷 / 02期
关键词：
aromaticity; 1-H-boratabenzene anion; mono substituted 1-H-boratabenzene anion; nucleus-independent chemical shift (NICS); GEOMETRIES; ISOMERS;
D O I：
10.1080/10241220902977653
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Molecular geometries of 1-H-boratabenzene anion and mono-substituted derivatives were optimized at the B3LYP/6-31+G** level of theory. Energetic results showed that meta isomers have less stability in meta director groups. Basic measurement of aromatic character derived from structure, and nucleus-independent chemical shifts (NICS) has been considered. NICS values show that meta isomers are the most aromatic for meta directors.
引用
收藏
页码：143 / 150
页数：8
相关论文
共 50 条
  • [31] Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds
    Jovanovic, Dusica
    Zagorac, Dejan
    Matovic, Branko
    Zarubica, Aleksandra
    Zagorac, Jelena
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2021, 77 : 833 - 847
  • [32] [C-H•••anion] interactions mediate the templation and anion binding properties of topologically non-trivial metal-organic structures in aqueous solutions
    Bilbeisi, Rana A.
    Prakasam, Thirumurugan
    Lusi, Matteo
    El Khoury, Roberto
    Platas-Iglesias, Carlos
    Charbonniere, Loic J.
    Olsen, John-Carl
    Elhabiri, Mourad
    Trabolsi, Ali
    CHEMICAL SCIENCE, 2016, 7 (04) : 2524 - 2531
  • [33] Effect of Cu substitution on structures and electrochemical properties of Li[NiCo1-xCuxMn]1/3O2 as cathode materials for lithium ion batteries
    Wu, Zhao-Jin
    Wang, Dong
    Gao, Zhi-Fang
    Yue, Hai-Feng
    Liu, Wei-Ming
    DALTON TRANSACTIONS, 2015, 44 (42) : 18624 - 18631
  • [34] Anion driven ionic liquid crystals: The effect of the connecting group in [closo-1-CB9H10]-derivatives on mesogenic properties
    Pecyna, Jacek
    Sivaramamoorthy, Ajan
    Jankowiak, Aleksandra
    Kaszynski, Piotr
    LIQUID CRYSTALS, 2012, 39 (08) : 965 - 971
  • [35] Effect of oxygen substitution on the optoelectronic properties of the ternary ZnSe1-xOx alloys
    Sekkiou, I.
    Benoudnine, H.
    Boukortt, A.
    Zidi, Y.
    OPTIK, 2016, 127 (22): : 11020 - 11028
  • [36] The effect of substitution on the thermo-physical properties of LaMnxV1-xO4-δ
    Varma, S
    Ambekar, BR
    Wani, BN
    Gupta, NM
    THERMOCHIMICA ACTA, 2003, 405 (02) : 279 - 285
  • [37] Indium substitution effect on thermoelectric and optical properties of Sn1-xInxSe compounds
    Kim, Jin Hee
    Oh, Suekyung
    Kim, Yun Min
    So, Hyeon Seob
    Lee, Hosun
    Rhyee, Jong-Soo
    Park, Su-Dong
    Kim, Sung-Jin
    JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 682 : 785 - 790
  • [38] Effect of Cr substitution on the multiferroic properties of BiFe1-xCrxO3compounds
    Luo Bing-Cheng
    Chen Chang-Le
    Xu Zhi
    Xie Qian
    PHYSICS LETTERS A, 2010, 374 (41) : 4265 - 4268
  • [39] Indium substitution effect on thermoelectric and optical properties of Sn1-xInxSe compounds
    Rhyee, Jong-Soo (jsrhyee@khu.ac.kr), 1600, Elsevier Ltd (682):
  • [40] Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes
    Si, Yanling
    Liu, Yuqi
    Qu, Xiaochun
    Wang, Ying
    Wu, Zhijian
    DALTON TRANSACTIONS, 2013, 42 (39) : 14149 - 14157
12345