title: Theoretical Insights into Hydrogen Bonding and Its Influence on the Structural and Spectral Properties of Aquo Palladium(II) Complexes: cis-[(dppp)Pd(H2O)2](2+), cis-[(dppp)Pd(H2O)(OSO2CF3)](+)(OSO2CF3)(-), and cis-[(dppp)Pd(H2O)2](2+)(OSO2CF3)(-)2.
abstract: Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods have been performed to investigate the ground and excited states of aquo palladium(II) complexes cis-[(dppp)Pd(H2O)2](2+), cis-[(dppp)Pd(H2O)(OSO2CF3)](+)(OSO2CF3)(-), and cis-[(dppp)Pd(H2O)2](2+)(OSO2CF3)(-)2. Insights into the influence of hydrogen bonding on the structural and spectral properties of these three aquo Pd(II) complexes are presented. The structures and the HOMO-LUMO energy gap of the three aquo Pd(II) complexes can be markedly influenced by hydrogen bonding interactions. Hydrogen bonds can also significantly influence their absorption spectra.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Guang-Jiu
authors.initials: GJ
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Ke-Li
authors.initials: KL
authors.lastname: Han
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Stang