Triel bonds in RZH2···NH3: hybridization, solvation, and substitution.
作者： Zhefeng Xu , Yan Li
DOI: 10.1007/S00894-019-4089-1
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摘要: The influence of hybridization, substitution, and solvation on the triel bond has been investigated in complexes RZH2···NH3 (Z = B Al). magnitude π-hole atom is related to nature Z hybridization R. CH3BH2 largest among RBH2, while for RAlH2 found CH≡CAlH2. interaction energy partly inconsistent with orbital from N lone pair NH3 into empty p atom. strongest B···N CH≡CBH2···NH3, weakest Al···N CH3AlH2···NH3. strength increased solvents, its enhancement prominent increase solvent polarity. Solvents also change an electrostatic a partially covalent one. F substituent donor strengthens bond, depending substitution position number.
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