Clustering of HClO4 with Brønsted (H2SO4, HClO4, HNO3) and Lewis acids BX3 (X = H, F, Cl, Br, OH): a DFT study

Reactivity and aromaticity of hexasiline derivatives Si6XH5 (X = H, F, Cl, Br, COOH, NO2, NH2, CH3 and tBu)

During recent years, the silicon organic-inorganic compounds play the key role in medicinal chemistry and pharmaceutical industry. This is because of their similar chemical properties with carbon compounds. The second reason is related to their easy transfer from the cell membranes. So, molecular simulation and study the properties of novel organosilicon compounds can be more important. From th...

F , Cl , Br ) . Validation of hybrid DFT methods

A Density Functional Approach toward Structural Features and Properties of C20 and its Complexes with C2X4, C2X2 (X = H, F, Cl, Br) for Synthesis Application

The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...

Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations

Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation generally results in the shrinkage in a and the expansion of c. Relaxed BiOCl, BiOBr, and BiOI present indirect band ...

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

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...