a comprehensive study on the structural, electronic and nonlinear optical (nlo) properties of alumina nanostructures (al2o3)n with n = 2-5 belonging to the groups iii and vi dopants carried out by density functional theory. the nbo charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for nlo response of alumina nanostructures. under the influ...

A comprehensive study on the structural, electronic and nonlinear optical (NLO) properties of alumina nanostructures (Al2O3)n with n = 2-5 belonging to the groups III and VI dopants carried out by density functional theory. The NBO charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for NLO response of alumin...

Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability...

Using the Gaussian09 software package, N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5 α]pyrimidine-7-amine(DFPA) theoretically optimal molecular structure, vibration frequencies and related vibrational movements of molecule were researched. The DFT(B3PW91 B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical comput...

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles.  Natural bonding orbital analys...

The optimized structures of studied compounds 23-28 are non planner with the two phenyl at C3 and C9 are out of the molecular plane of thiazolo[3,2-a]pyridine as indicated from a dihedral angles of 710 and 1160 respectively, using DFT-B3LYP method with 6-311G(d,p) as basis set. The natural bonding orbital (NBO) analysis of the parent molecule 23 have been analyzed in terms of the hybridization ...

Ab initio computation is performed on the binuclear sandwich complexes, M2(?5-Sb5)2. Eclipsed and staggered conformations are generated due to ?5 mode of binding by Sb5- ligand with alkaline earth metals (Be Mg metals). The complexes thermodynamically stable at room temperature. electron density descriptors natural bond orbital (NBO) analysis confirmed covalent nature M-M bond. Both Be2(?5-Sb5)...