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- W2998528541 abstract "Abstract 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." @default.
- W2998528541 created "2020-01-10" @default.
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- W2998528541 date "2020-01-02" @default.
- W2998528541 modified "2023-09-27" @default.
- W2998528541 title "Chalcogenborines and Derivatives: Probing the Origin of Relative Thermodynamic Stabilities" @default.
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- W2998528541 doi "https://doi.org/10.1002/slct.201903867" @default.
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