Calcium ion of chain A plays the significant role in the stability of the dimeric structure through a strong charge-charge interaction with Ala66.Īb initio calculations, structure, NBO and NCI analyses of Xsbnd H⋯Ï€ interactions The results revealed that Gly27 and Arg151 of chain A are the main residues involved in hydrogen bonds, dipole-dipole, and charge-dipole interactions with Gly64, Ala66, Ala67 and Arg81 of chain B at the dimeric interface. Chen, Chun-JungĬharacterization of the dimer interactions at the dimeric interface of the crystal structure of rice Î±-amylase/subtilisin inhibitor (RASI) were performed using the quantum theory of atoms in molecules (QTAIM) and natural bonding orbital ( NBO) analyses at the density-functional theory (DFT) level. Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice Î±-amylase/subtilisin inhibitorĪstani, Elahe K. Furthermore, the hybrid Pt orbitals involved in these interactions are comprised of d xy, d xz, and s atomic orbitals. Using the NBO method, the second-order interaction energies, E (2), of these interactions range from 3.894 to 4.061 kJ/mol. Interestingly, in (3), there are significant N-Hâ‹¯Pt interactions. The ratios of the absolute potential energy density to the kinetic energy density (| V (r)|/ G (r)) and Ï(r) are highest for the O2â‹¯H15-N3 interaction in (1) hence, this interaction has the highest covalent character of all the Oâ‹¯H intermolecular interactions. Also, the positive values of the Laplacian of the electron density (âˆ‡Â²Ï(r)) revealed the depletion of electronic charge on the interatomic path, another characteristic feature of closed-shell interactions. The electron densities (Ï(r)) at the bond critical points (0.0031-0.0156 e/aâ‚€Â³) fall within the typical range for H-bonding interactions. All the studied complexes contain C-Hâ‹¯O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance. Using AIM and natural bond orbital ( NBO) analyses, we determined the type, nature, and strength of the interactions. 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. Intermolecular interactions play a vital role in crystal structures. Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II) Complexes: Combined Hirshfeld, AIM, and NBO Analyses.

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