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Fluxional bonds in quasi‐planar B 18 2 − and half‐sandwich MB 18 − (M = K, Rb, and Cs)
Author(s) -
Yan Miao,
Li HaiRu,
Tian XinXin,
Mu YueWen,
Lu HaiGang,
Li SiDian
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25782
Subject(s) - planar , maxima and minima , crystallography , chemistry , zero point energy , zero (linguistics) , computational chemistry , atomic physics , physics , mathematics , quantum mechanics , computer science , mathematical analysis , linguistics , computer graphics (images) , philosophy
Detailed molecular orbital and bonding analyses reveal the existence of both fluxional σ‐ and π‐bonds in the global minima C sB 18 2 −( 1 ) and C s MB 18 ( 3 ) and transition states C sB 18 2 −( 2 ) and C sMB 18 − ( 4 ) of B 18 2 −dianion and MB 18 − monoanions (M = K, Rb, and Cs). It is the fluxional bonds that facilitate the fluxional behaviors of the quasi‐planar B 18 2 −and half‐sandwich MB 18 − which possess energy barriers smaller than the difference of the corresponding zero‐point corrections. © 2019 Wiley Periodicals, Inc.