A theoretical DFT study was employed to investigate the different aspects of electronic structure of the salt of 1,1/(ethane-1,2-diyl)dipyridiniumbisiodate. The interactions between different molecular orbitals were considered by using DFT method. The results from the quantum mechanical calculations were then used to determine the role of donoracceptor interactions on the oxidation strength of ...

Motivated by the use of chitosan (Ch), and cellulose acetate (AC) as organic matrices in several therapeutic drugs, a theoretical study has been elaborated through density functional theory method (DFT) to investigate interaction mechanism between two essential ions for human body Ca2+, K+ (AC). Many physical chemical aspects have carried out after achievement structural optimization. This invo...

a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...

The complexes formed between three molecules where the diboryl units (HBH2BH) replace C2H2 moiety in benzene (B6H12, C2B4H10, and C4B2H8) 10 anions (H−, F−, Cl−, Br−, OH−, CCH−, CH3−, CN−, N3−, CNO−) have been studied using MP2 computational methods with complete basis set (CBS) extrapolation scheme. stability of for a given anion increases number diborane molecules, these energy values are cor...

in this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (r), alpha helix (α) and beta sheet (b) were investigated theoretically. these structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. computational methods at the hf, b3lyp, x3lyp and m05-2x levels in the ga...

the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (hba) compound. ab initio calculations have been performed at mp2/6-311++g** level of theory. vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

The interaction natures between Pu and different ligands in several plutonyl (VI) complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-elect...

This work presents the synthesis, spectroscopic properties and single-crystal X-ray examination of the structure of 3-hydroxyiminoflavanone and its palladium complex. It presents the results of NMR (Nuclear Magnetic Resonance) spectroscopy, electron-density studies based on X-ray wavefunction refinement and theoretical calculations combined with QTAIM (Quantum Theory of Atoms in Molecules) and ...

Cerussite, an orthorhombic lead carbonate mineral, has a structure and physical properties that cannot be understood merely in terms of ionic anion-cation interactions. The nature of the chemical bonding in cerussite is analyzed by means of the quantum theory of atoms in molecules (QTAIM) and the analysis of the electron localization function (ELF). A long C-C attractive interaction (3.077 Å) a...