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Chalcogenborines and Derivatives: Probing the Origin of Relative Thermodynamic Stabilities
Author(s) -
Muhammad Rouf Alvi,
Iqbal Sajid,
Ejaz Anam
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903867
Subject(s) - electronegativity , chemistry , density functional theory , computational chemistry , boron , chemical stability , carbon fibers , group (periodic table) , organic chemistry , materials science , composite number , composite material
Chalcogenborines (or BX‐doped benzenes, where X=O/S) are interesting for intriguing photophysical and electronic properties. In spite of several advances, origin of their relative thermodynamic stability remains elusive. Now, based on density functional theory (DFT) calculations, we reveal that the relative stability of their mono BX‐doped isomers (here called BX isomers) is in a good relation with the geometry, natural bond orbital partial atomic charges (qs) and bonding energy. Substitution by an electronegative F group in a BX stabilizes boron position significantly than the carbon. On the other hand, substitution by an electropositive SiH 3 group imparts small stability to carbon position than the boron. The qs in the parent BX can predict relative stability of the F‐substituted isomers excellently. However, such speculation fails for the SiH 3 ‐substituted isomers due to the close electronegativity of SiH 3 , C and B. These findings could be helpful for the synthesis of BX derivatives.