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• W3217797923 abstract "Different quantum chemical topology (QCT) methods were used to study the boron triel bonded complexes between BX3 (X=H, F, Cl, and Br) and some Lewis bases (NH3, CO and NCH). The Laplacian of electron density distribution indicates that the weak boron-Lewis base complexes can be classified as lump-hole interactions. On the other hand, in the covalent-type complexes, the lump in the valence shell of the Lewis base is polarized toward the boron atom, leading to tetravalent borons. Natural atom in molecule (NAIM) analysis demonstrates that a bonding NBO (natural bond orbital) is the primary source of electron density at the triel bond critical points in the covalent-type complexes. The interacting quantum atom (IQA) approach shows that in both closed-shell and covalent-type complexes, the exchange-correlation terms are the dominant inter-fragment interactions, indicating the importance of electron sharing in the formation of complexes. Natural adaptive orbital (NAdO) analysis reveals that donation and back-donation channels contribute almost equally to inter-fragment electron delocalization. Interestingly, in the closed-shell systems, the electrostatic inter-fragment interactions are negligibly small, and the exchange-correlation terms are large enough to compensate for the unstabilizing deformation energies. In contrast, in the covalent-type complexes both exchange-correlation and electrostatic terms are essential to overcome deformations." @default.
• W3217797923 created "2021-12-06" @default.
• W3217797923 creator A5022640374 @default.
• W3217797923 creator A5034312025 @default.
• W3217797923 date "2021-11-25" @default.
• W3217797923 modified "2023-10-16" @default.
• W3217797923 title "Boron Triel Bonds: A Quantum Chemical Topology Perspective" @default.
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• W3217797923 doi "https://doi.org/10.1002/slct.202103002" @default.
• W3217797923 hasPublicationYear "2021" @default.
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