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Stabilities of polyhedral boron subhalides
Author(s) -
DuJie Qin,
YuanSheng Jiang
Publication year - 1987
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19870050106
Subject(s) - chemistry , boron , boranes , computational chemistry , bond length , molecular orbital , homo/lumo , order (exchange) , crystallography , molecule , organic chemistry , finance , economics
In this paper, we carry out a series of extended Hückel molecular‐orbital calculations on the close‐boranes B n H n 2− and their perhalogenated derivatives B n X n 2− , where n =4‐12, XCl, Br. By dint of the results of calculations, we discuss the stabilities of neutral polyhedral boron subhalides, and by use of comparing the gaps between HOMO and LUMO, we give out the order of their stabilities. At the same time, we also discuss the charging trend of B‐B bond lengths from B n H n 2− to B n X n and estimate the changing trend of B‐B bond lengths for some unknown compounds by means of the overlap populations.