A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

In this work, the structural, electronic, and vibrational properties of L-asparagine were studied using Raman spectroscopy density functional theory (DFT) calculations. The molecular geometry zwitterionic (ZWASN) was optimized based on B3LYP/6-311++G(d,p) basis set. Intramolecular H-bonding in analyzed surfaces electrostatic potential (MEP), quantum atoms molecules (QTAIM), reduced gradient (RD...

The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp -C5Me5), was explored by using Quantum Theory Atoms-in-Molecules (QTAIM). properties bond critical points such as delocalization indices δ (A, B), electron density ρ(r), local kinetic energy G(r), Laplacian ∇2ρ(r), H(r...

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

The properties of some types noncovalent interactions formed by triplet diphenylcarbene (DPC3) have been investigated means density functional theory (DFT) calculations and quantum atoms in molecule (QTAIM) studies. DPC3···LA (LA = AlF3, SiF4, PF5, SF2, ClF) complexes analyzed from their equilibrium geometries, binding energies, electron density. triel bond the DPC3···AlF3 complex exhibits a pa...

We have firstly shown that the T·T(w) and C·C(w) DNA mismatches with wobble (w) geometry stay in slow tautomeric equilibrium with short T·T*(WC) and C·C*(WC) Watson-Crick (WC) mispairs. These non-dissociative tautomeric rearrangements are controlled by the plane-symmetric, highly stable, highly polar and zwitterionic transition states. The obtained results allow us to understand in what way the...