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
  • [1] Substitute Effect on the Structure, Stability of Valence Isomers and Aromaticity of 1-H-Boratabenzene
    Ghiasi, Reza
    Yadegari, Neda
    JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2008, 55 (06) : 1308 - 1312
  • [2] A BORON ANALOG OF BENZENE - SYNTHESIS, STRUCTURE, AND REACTIVITY OF 1-H-BORATABENZENE
    HOIC, DA
    DAVIS, WM
    FU, GC
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (32) : 8480 - 8481
  • [3] Rapid Entry to Functionalized Boratabenzene Complexes through Metal-Induced Hydroboration at the Anionic 1-H-Boratabenzene Ligand
    Yuan, Yuanyuan
    Wang, Xiufang
    Li, Yuxue
    Fan, Liyan
    Xu, Xin
    Chen, Yaofeng
    Li, Guangyu
    Xia, Wei
    ORGANOMETALLICS, 2011, 30 (16) : 4330 - 4341
  • [4] Boron analogue of benzene. Synthesis, structure, and reactivity of 1-H-boratabenzene
    Hoic, D.A.
    Davis, W.M.
    Fu, G.C.
    Journal of the American Chemical Society, 1995, 117 (32)
  • [5] Boron-substituted heterocycles as pi-donors in organometallic chemistry - A sandwich complex with 1-H-boratabenzene and lithium
    Noth, H
    Schmidt, M
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1996, 35 (03) : 292 - 293
  • [6] EFFECT OF ANION SUBSTITUTION ON PROPERTIES OF COS2
    WOLD, A
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1975, 170 (AUG24): : 72 - 72
  • [7] Effects of Aliovalent Anion Substitution on the Electronic Structures and Properties of ZnO and CdS
    Shenoy, Sandhya
    Waghmare, Umesh V.
    Lingampalli, S. R.
    Roy, Anand
    Rao, C. N. R.
    ISRAEL JOURNAL OF CHEMISTRY, 2017, 57 (06) : 477 - 489
  • [8] Effect of anion substitution onto structural and magnetic properties of chromium chalcogenides
    Wontcheu, Joseph
    Bensch, Wolfgang
    Mankovsky, Sergiy
    Polesya, Svitlana
    Ebert, Hubert
    PROGRESS IN SOLID STATE CHEMISTRY, 2009, 37 (2-3) : 226 - 242
  • [9] Effect of Extra-Framework Anion Substitution on the Properties of a Chiral Crystalline Sponge
    Deng, Chenghua
    Song, Bai-Qiao
    Sensharma, Debobroto
    Gao, Mei-Yan
    Bezrukov, Andrey A.
    Nikolayenko, Varvara I.
    Lusi, Matteo
    Mukherjee, Soumya
    Zaworotko, Michael J.
    CRYSTAL GROWTH & DESIGN, 2023, 23 (11) : 8139 - 8146
  • [10] C3H4:: Effect of fluorine substitution on structures
    Kakkar, R
    Padhi, BS
    INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY, 2002, 41 (07): : 1492 - 1499
12345