Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds

被引：1
|
作者：
Lopez-Sanchez, Ruben [1 ]
Ferrer, Maxime [2 ,3 ]
Oliva-Enrich, Josep M. [1 ]
Alkorta, Ibon [2 ]
Elguero, Jose [2 ]
机构：
[1] CSIC, Inst Quim Fis Blas Cabrera, E-28006 Madrid, Spain
[2] CSIC, Inst Quim Med, E-28006 Madrid, Spain
[3] Univ Autonoma Madrid, Doctoral Sch, Theoret Chem & Computat Modelling, E-28049 Madrid, Spain
来源：
CHEMPHYSCHEM | 2024年 / 25卷 / 07期
关键词：
2D boron; aryl compounds; quantum chemistry; chemical bond; B-11 NMR spectroscopy; CHEMICAL-SHIFTS; BORON; THERMOCHEMISTRY; AROMATICITY; ENERGIES; SPECTRA;
D O I：
10.1002/cphc.202300809
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：
A comprehensive comparison between known benzene mono-substituted compounds R-Ph and the corresponding isoelectronic unknown R-cyclohexaborane(12) molecules is carried out from a geometric and electronic structure point of view, with R={H, BH2 , CH3 , NH2 , OH, F ; AlH2 , SiH3 , PH2 , SH, Cl ; NO2 , OCH3 }. We suggest new chemical names for the 2D borane compounds and analyze the geometric and electronic structure carbon vs. boron comparatives by means of HOMO-LUMO gaps, bonding schemes, electron density topological properties and predicted NMR chemical shifts. The predictions on the properties in planar hexagonal cyclic boranes may help in the design of synthesis procedures for these yet-unkown compounds.
引用
收藏
页数：21
相关论文
共 50 条
  • [21] Cyclic Wear Reliability of 2D Monolayers
    Barri, Nima
    Rastogi, Akshat
    Islam, Md Akibul
    Kumral, Boran
    Demingos, Pedro Guerra
    Onodera, Momoko
    Machida, Tomoki
    Singh, Chandra Veer
    Filleter, Tobin
    ACS APPLIED MATERIALS & INTERFACES, 2024, 16 (21) : 27979 - 27987
  • [22] An algebra for cyclic ordering of 2D orientations
    Isli, A
    Cohn, AG
    FIFTEENTH NATIONAL CONFERENCE ON ARTIFICIAL INTELLIGENCE (AAAI-98) AND TENTH CONFERENCE ON INNOVATIVE APPLICATIONS OF ARTIFICAL INTELLIGENCE (IAAI-98) - PROCEEDINGS, 1998, : 643 - 649
  • [23] Mechanical response, thermal conductivity and phononic properties of group III-V 2D hexagonal compounds
    Kourra, M. H.
    Sadki, K.
    Drissi, L. B.
    Bousmina, M.
    MATERIALS CHEMISTRY AND PHYSICS, 2021, 267
  • [24] Why are most 2D lattices hexagonal? The stability of 2D lattices predicted by a simple mechanics model
    Ding, Hanlin
    Zhen, Zhen
    Imtiaz, Haroon
    Guo, Wanlin
    Zhu, Hongwei
    Liu, B.
    EXTREME MECHANICS LETTERS, 2019, 32
  • [25] 2D mobile breather scattering in a hexagonal crystal lattice
    Bajārs, Jānis
    Eilbeck, J. Chris
    Leimkuhler, Benedict
    arXiv, 2020,
  • [26] Traveling waves in 2D hexagonal granular crystal lattices
    A. Leonard
    C. Chong
    P. G. Kevrekidis
    C. Daraio
    Granular Matter, 2014, 16 : 531 - 542
  • [27] A Note on the Reversibility of 2D Cellular Automata on Hexagonal Grids
    Augustynowicz, Antoni
    Baetens, Jan M.
    De Baets, Bernard
    Dzedzej, Adam
    Nenca, Anna
    Wolnik, Barbara
    JOURNAL OF CELLULAR AUTOMATA, 2018, 13 (5-6) : 521 - 526
  • [28] Model Calculation of the Piezoelectric Coefficient of Hexagonal 2D Materials
    Voon, Lok C. Lew Yan
    Willatzen, Morten
    Wang, Zhong-Lin
    ADVANCED THEORY AND SIMULATIONS, 2019, 2 (02)
  • [29] Frequency analysis of hexagonal microbeam with 2D nanofiber mat
    Gangele, Aparna
    Ashok, Akarapu
    Sharma, Chandra Sekhar
    Pal, Prem
    Pandey, Ashok Kumar
    MATERIALS RESEARCH EXPRESS, 2019, 6 (08)
  • [30] Traveling waves in 2D hexagonal granular crystal lattices
    Leonard, A.
    Chong, C.
    Kevrekidis, P. G.
    Daraio, C.
    GRANULAR MATTER, 2014, 16 (04) : 531 - 542
12345