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Theoretical study of noncovalent interactions in XCN···YO 2 H (X = F, Cl, Br, I; Y = P, As, Sb) complexes.
Journal of Molecular Modeling 2017 June
Noncovalent interactions in XCN···YO2 H (X = F, Cl, Br, I; Y = P, As, Sb) complexes were investigated using ab initio calculations at the MP2/aug-cc-pVDZ level of theory. There are four different configurations of these complexes, and the complexes are formed via hydrogen bonds, halogen bonds, π-hole interactions, or dual interactions. An examination of binding distances and interaction energies suggested that π-hole bonds are more stable than the other interactions. Molecular electrostatic potentials, electron densities, second-order stabilization energies, and electron density differences were computed to study the character of these interactions.
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