An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X=F, Cl, Br; Y=H, OH, OCH3, CH3, C2H5, and NH2)

Quantum chemical calculations are performed to investigate the tunability of sigma-hole interactions in chalcogen-bonded XHS:PH2Y and pnicogen-bonded XH2P:SHY complexes, where X=F, Cl, Br and Y=H, OH, OCH3, CH3, C2H5, NH2. The formation of these binary complexes can be understood in terms of molecular electrostatic potentials (MEPs), considering the P and S atoms as an electron acceptor or an electron donor in the chalcogen and pnicogen bonds. The strength of the XHS: PH2Y and XH2P: SHY complexes for a given Y increases as follows: X=Br