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Unique bonding pattern and resulting bond stretch isomerism in B e 3 2 −
Author(s) -
Goswami Tamal,
Paul Satadal,
Mandal Subhajit,
Misra Anirban,
Anoop Anakuthil,
Chattaraj Pratim K.
Publication year - 2015
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.24866
Subject(s) - chemistry , valence bond theory , molecule , bent bond , natural bond orbital , bond order , ab initio , computational chemistry , density functional theory , atoms in molecules , single bond , valence (chemistry) , bent molecular geometry , bond energy , three center two electron bond , triple bond , bond length , double bond , molecular orbital , group (periodic table) , organic chemistry
The bond‐stretch isomers are characterized by a principal change in the bond‐length with the rest of the molecule being unaltered. The electronic structure regulates the bond stretch isomerism phenomenon inBe 3 2 −which has been investigated with density functional theory, ab initio CASSCF, highly efficient n ‐electron valence state perturbation theory and multireference configuration interaction calculations. Two isomers are distinguished on different potential energy surfaces and the corresponding avoided crossing is also studied in details. The bonding pattern in two isomers are analysed through adaptive natural density partitioning analysis and quantum theory of atoms in molecules analysis. The bonds in both the isomers primarily involve the 2 p orbitals, which overlap face‐to‐face in long‐bond isomer. Whereas, in‐plane π ‐bonding occurs at the short‐bond isomer leading to unusual bent bond. © 2015 Wiley Periodicals, Inc.