Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II) Complexes: Combined Hirshfeld, AIM, and NBO Analyses.

ABSTRACT: Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM) analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II) complexes. Using AIM and natural bond orbital (NBO) analyses, we determined the type, nature, and strength of the interactions. All the studied complexes contain C-H?O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance. The electron densities (?(r)) at the bond critical points (0.0031-0.0156 e/a?³) fall within the typical range for H-bonding interactions. Also, the positive values of the Laplacian of the electron density (?²?(r)) revealed the depletion of electronic charge on the interatomic path, another characteristic feature of closed-shell interactions. The ratios of the absolute potential energy density to the kinetic energy density (|V(r)|/G(r)) and ?(r) are highest for the O2?H15-N3 interaction in [Pt(COMe)?(2-pyCMe=NNH?)] (1); hence, this interaction has the highest covalent character of all the O?H intermolecular interactions. Interestingly, in [Pt(COMe)?(H?NN=CMe-CMe=NNH?)] (3), there are significant N-H?Pt interactions. Using the NBO method, the second-order interaction energies, E⁽²⁾, of these interactions range from 3.894 to 4.061 kJ/mol. Furthermore, the hybrid Pt orbitals involved in these interactions are comprised of d_xy, d_xz, and s atomic orbitals.

SUBMITTER: Soliman SM 

PROVIDER: S-EPMC6273681 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature