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Triple‐ring tubular MB 36 (M = Mg, Ca, Sr, Ba) with threefold aromaticity
Author(s) -
Tian WenJuan
Publication year - 2021
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.26595
Subject(s) - aromaticity , ring (chemistry) , chemistry , crystallography , triple bond , alkaline earth metal , metal , molecule , organic chemistry , double bond
The modification with alkaline‐earth metals to the energy unfavorable triple‐ring B 36 result in a family of stable triple‐ring tubular MB 36 (M = Mg, Ca, Sr, Ba). The triple‐ring structures are highly energy favorable than the structures on the basis of the global‐minimum of B 36 which is experimentally known as planar structure with dual aromaticity. Basic chemical bonding analysis reveals the σ and dual π aromaticity of these triple‐ring tubes, which refer to threefold aromaticity and result in the chemical stability. Large energy gap and high formation energy support their stability. Highly negative NICS values sustain the same conclusion. This findings hint the possibility of experimental synthesis of triple‐ring tube by importing metals.