title: Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.
abstract: This study probes the nature of noncovalent interactions, such as cation-π, metal ion-lone pair (M-LP), hydrogen bonding (HB), charge-assisted hydrogen bonding (CAHB), and π-π interactions, using energy decomposition schemes-density functional theory (DFT)-symmetry-adapted perturbation theory and reduced variational space. Among cation-π complexes, the polarization and electrostatic components are the major contributors to the interaction energy (IE) for metal ion-π complexes, while for onium ion-π complexes (NH4+, PH4+, OH3+, and SH3+) the dispersion component is prominent. For M-LP complexes, the electrostatic component contributes more to the IE except the dicationic metal ion complexes with H2 S and PH3 where the polarization component dominates. Although electrostatic component dominates for the HB and CAHB complexes, dispersion is predominant in π-π complexes.
authors.affiliation: Centre for Molecular Modeling, CSIR-Indian Institute of Chemical Technology, Tarnaka, Hyderabad, 500 607, India.
authors.forename: Bhaskar
authors.initials: B
authors.lastname: Sharma
authors.forename: Hemant Kumar
authors.initials: HK
authors.lastname: Srivastava
authors.forename: Gaddamanugu
authors.initials: G
authors.lastname: Gayatri
authors.forename: Garikapati Narahari
authors.initials: GN
authors.lastname: Sastry
keywords: Symmetry adapted perturbation theory; energy decomposition analysis; noncovalent interactions; reduced variational space