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

页数：21

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