The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows tha...

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...

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...

The structures of three dinuclear zinc-amido complexes, involved in the very first step preparation zinc oxide nanoparticles via an organometallic route, have been investigated by density functional theory computational studies. various zinc–nitrogen and zinc–cyclohexyl bonds are finely characterized using quantum atoms molecules electron localization function (ELF) topological analyses. result...

In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH₃ (X = Cl, Br and n = 1-5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs...

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 ...

the x-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar hansen-coppens formalism refinement through high resolution x-ray diffraction data at 100(1) k. the molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (qtaim) studies. the topological properties of the covalent bonds and of...

The geometrical and electronic structures of Ln[(H2O)9]3+ and [Ln(BTP)3]3+, where Ln = Ce-Lu, have been evaluated at the density functional level of theory using three related exchange-correlation (xc-)functionals. The BHLYP xc-functional was found to be most accurate, and this, along with the B3LYP functional, was used as the basis for topological studies of the electron density via the quantu...

In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...