Anion complexes of diborane derivatives inserted to benzene
نویسندگان
چکیده
The complexes formed between three molecules where the diboryl units (HBH2BH) replace C2H2 moiety in benzene (B6H12, C2B4H10, and C4B2H8) 10 anions (H−, F−, Cl−, Br−, OH−, CCH−, CH3−, CN−, N3−, CNO−) have been studied using MP2 computational methods with complete basis set (CBS) extrapolation scheme. stability of for a given anion increases number diborane molecules, these energy values are correlated presence different units. electron density has characterized analyzed quantum theory atoms (QTAIM) shift (EDS) models.
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2022
ISSN: ['1097-461X', '0020-7608']
DOI: https://doi.org/10.1002/qua.26986