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- W2362819892 abstract "The binding energies and bindings of X2H6(X=B,Al,Ga,In and Tl) are theoretically studied at the CCSD/6-311++G(3df,3pd) calculation level.The result reveals that X2H6 adopts a D2h structure containing four terminals and two bridging-hydrogen atoms and contains two coplanar three-center two-electron(3-c 2-e) tau bonds,τX—H'—X.Taking into account both the deformation energy and the basis set superposition error(BSSE) of the monomer,B2H6,Al2H6,Ga2H6,In2H6 and Tl2H6 have binding energies of 167.7,150.6,106.5,97.4 and 79.3 kJ/mol,respectively.Compared with the normal σ-hydrogen atoms(H),the bridged-hydrogen atoms(H') show more negative atomic polar tensors(APT) charges.The bond orders of X—H and X—H' are in the ranges of 0.96~1.00 and 0.40~0.47,respectively.Moreover,covalent contribution is dominant in X—H bond while ionic contribution is favored in X—H' bond(except B2H6).In B2H6,Al2H6,Ga2H6,In2H6 and Tl2H6,the covalence ratios of X—H are 96.3,62.3,70.2,59.0 and 68.6%,respectively,while the ionic contributions of X—H' are 47.9,68.1,62.9,71.5 and 69.4%,respectively.The most dominant resonance structure of B2H6 is H+-,which accounts for 37.22% of the total,whereas the most dominant resonance structure for other X2H6 are XH3·XH3,which accounts for 61.77~69.75% of the total." @default.
- W2362819892 created "2016-06-24" @default.
- W2362819892 creator A5056530124 @default.
- W2362819892 date "2011-01-01" @default.
- W2362819892 modified "2023-09-27" @default.
- W2362819892 title "Quantum Chemical Study on the Bondings in X_2H_6(X=IIIA Group)" @default.
- W2362819892 hasPublicationYear "2011" @default.
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