Institute of Computational Quantum Chemistry

Science, China

Institute of Computational Quantum Chemistry

Science, China

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Gao L.,Institute of Computational Quantum Chemistry | Zeng Y.,Institute of Computational Quantum Chemistry | Zhang X.,Institute of Computational Quantum Chemistry | Meng L.,Institute of Computational Quantum Chemistry
Journal of Computational Chemistry | Year: 2016

The σ-hole of M2H6 (M=Al, Ga, In) and π-hole of MH3 (M=Al, Ga, In) were discovered and analyzed, the bimolecular complexes M2H6···NH3 and MH3···N2P2F4 (M=Al, Ga, In) were constructed to carry out comparative studies on the group III σ-hole interactions and π-hole interactions. The two types of interactions are all partial-covalent interactions; the π-hole interactions are stronger than σ-hole interactions. The electrostatic energy is the largest contribution for forming the σ-hole and π-hole interaction, the polarization energy is also an important factor to form the M···N interaction. The electrostatic energy contributions to the interaction energy of the σ-hole interactions are somewhat greater than those of the π-hole interactions. However, the polarization contributions for the π-hole interactions are somewhat greater than those for the σ-hole interactions. © 2016 Wiley Periodicals, Inc.


Li W.,Institute of Computational Quantum Chemistry | Zeng Y.,Institute of Computational Quantum Chemistry | Li X.,Institute of Computational Quantum Chemistry | Sun Z.,Institute of Computational Quantum Chemistry | Meng L.,Institute of Computational Quantum Chemistry
Journal of Computational Chemistry | Year: 2015

The positive electrostatic potentials (ESP) outside the σ-hole along the extension of O-P bond in O=PH3 and the negative ESP outside the nitrogen atom along the extension of the C-N bond in NCX could form the Group V σ-hole interaction O=PH3...NCX. In this work, the complexes NCY...O=PH3...NCX and O=PH3...NCX...NCY (X, Y=F, Cl, Br) were designed to investigate the enhancing effects of Y...O and X...N halogen bonds on the P...N Group V σ-hole interaction. With the addition of Y...O halogen bond, the VS, max values outside the σ-hole region of O=PH3 becomes increasingly positive resulting in a stronger and more polarizable P...N interaction. With the addition of X...N halogen bond, the VS, min values outside the nitrogen atom of NCX becomes increasingly negative, also resulting in a stronger and more polarizable P...N interaction. The Y...O halogen bonds affect the σ-hole region (decreased density region) outside the phosphorus atom more than the P...N internuclear region (increased density region outside the nitrogen atom), while it is contrary for the X...N halogen bonds. © 2015 Wiley Periodicals, Inc.

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