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Is there any three‐center CBC bond in 1, 5‐C 2 B 3 H 5 and 1,5‐C 2 B 3 H 3 ?
Author(s) -
Kar Tapas,
Jug Karl
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560530406
Subject(s) - propellane , chemistry , pentane , center (category theory) , atomic orbital , computational chemistry , bicyclic molecule , stereochemistry , crystallography , organic chemistry , physics , nuclear physics , electron
Localized molecular orbitals, two‐ and three‐center bond indices of 1,5‐dicarba‐closo‐pentaborane ( 5 ) and 1,5‐dicarba‐closo‐pentaborane ( 3 ) and their hydrocarbon analogs bicyclo [1,1,1]‐pentane and [1,1,1] propellane, respectively, have been calculated using a suitable basis set. No previously reported three‐center CBC bond has been found. However, a new three‐center BCB bond has been observed in 1,5‐dicarba‐closo‐pentaborane ( 5 ). © 1995 John Wiley & Sons, Inc.