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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.
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Han et al. (2009) studied this question.
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