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Cooperativity between the H/Cl···C bonds of XH/XCl···CH2PH3 and the P···N interaction of CH2PH3···NH3 in XH/XCl···CH2PH3···NH3 (X = F, N3, CN, CCCN, CCF) was investigated by performing second-order Møller–Plesset perturbation theory (MP2) calculations and quantum theory of atoms in molecules (QTAIM) studies. The formation of a hydrogen/halogen bond greatly extends the scope and increases the most...
Halogen bonding, a noncovalent interaction between a halogen atom X in one molecule and a negative site in another, plays an important role in fields as diverse as molecular biology, drug design, and crystal engineering. In this work, the H3N∙∙∙XCN∙∙∙SF2 and H3N∙∙∙XCN∙∙∙SO2 (X = F, Cl, Br, I) complexes are theoretically investigated to find ways to enhance the halogen bond interaction. Cooperative...
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