Hartree-Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg(+)) and up to three water molecules. A total of nine structures were obtained. Bonding properties were analyzed using the Quantum Theory of Atoms I...

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...

In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes (L = bpy, 2,2′-bipyridyl) were characterized on the basis of various techniques: the quantum theory of atoms in molecules (QTAIM), energy decomposition schemes based on interacting quantum atoms (IQA), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV). Finally, the...

The intramolecular [3+2] cycloaddition (32CA) reactions of azido alkynes leading to spirocyclic, tricyclic, and bicyclic triazolooxazines has been studied within the molecular electron density theory (MEDT) at MPWB1K/6-311G(d,p) level. localization function (ELF) characterizes as zwitterionic species. Analysis conceptual DFT indices allows classifying azide moiety electrophilic counterpart alky...

In this study, B12N12 Nano ring has been selected because it consist of four 6-side rings and polar bonds B-N which in comparison with non-polar bonds C-C, is more suitable for the study of the absorption of other compounds. So reactivity and stability of Benzene alone and in the presence B12N12 nano ring field checked. To determine the non-bonded interaction energies between Benzene and B12N12...

The series of substituted 1,2,4-selenodiazolium tetraphenylborate complexes were synthesized via cyclization between 2-pyridylselenylchloride, followed by the anion metathesis, and fully characterized. utilization anion, a strong ?-electron donor its phenyl rings, promoted formation assemblies exhibiting selenium–? interactions. chalcogen bonding (ChB) interactions involving ?-systems studied u...

A theoretical investigation of mono-methyl derivatives closo-borate anions the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− 5, 9, 11) was carried out. An analysis main bonding descriptors exo-polyhedral B–C bonds performed using QTAIM (quantum theory “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses several other appro...

In this study, B12N12 Nano ring has been selected because it consist of four 6-side rings and polar bonds B-N which in comparison with non-polar bonds C-C, is more suitable for the study of the absorption of other compounds. So reactivity and stability of Benzene alone and in the presence B12N12 nano ring field checked. To determine the non-bonded interaction energies between Benzene and B12N12...