In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis an...

A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF] ́ anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F . . . F distance. However several [FHF] ́ systems characterized by D8h symmetry were found, the same as this anion possesses in the gas phase. The analysis of CSD ...

This study focuses on RR, SS and RS medetomidine (MM) and inclusion of several achiral acids to distinguish which acid can help conglomerate formation instead of crystallizating racemic mixtures by defining the low-lying energy of their structures. Favorable orientation of acids was determined in interaction with the MM enantiomers after optimization. The most noticeable interactions include hy...

The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...

The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-Imidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Debye), energy of structure formation (HF; kcal/mol) and point group, NMR parameters such as isotropic shielding (σiso) and anisotropic shielding (σaniso), σ11, σ22 and σ33 ob...

In this article, theoretical studies on the selective complexation of the halide ions (F¯, Cl¯ and Br¯) and ion pairs (Na+F¯, Na+Cl¯ and Na+Br¯) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on t...

ABSTRACT. A novel distorted square-planar palladium(II) complex of the type [Pd(Hdz)(PPh3)Cl], where (Hdz = dithizone mono deprotonate and PPh3 triphenylphosphine), was synthesized in dichloromethane reactions between PdCl2 a mixture Hdz PPh3. The new Pd(II) has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, single-crystal X-ray diffraction. An diffraction s...

Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that αconfiguration of pyranoside form is thermodynamically the most stable, while the solution should contain much more β...