The absolutely localized molecular orbital (ALMO) model is a fully variational approach which permits polarization of molecules interacting in a cluster while prohibiting charge-transfer (or dative interactions) between individual molecules. The ALMO model can be applied within any density functional theory calculation--the B3LYP functional is employed in this work. ALMO DFT calculations of obs...

For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...

A priori evaluations, using Hartree-Fock self-consistent-field (SCF) theory or density-functional theory (DFT), of the current passing between two electrodes through a single bridging molecule result in predicted conductivities that may be up to one to two orders of magnitude larger than observed ones. We demonstrate that this is, in part, often due to the improper application of the computatio...

The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1 H-NMR, and 13 C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Har...

For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...

structural and magnetic properties of purine and pyrimidine nucleotides (cmp, ump, dtmp, amp, gmp, imp) were studied at different levels of ab initio molecular orbital theory. these calculations were performed at the hartree-fock level and density functional b3lyp methods. geometries were fully optimized by following cs symmetry restrictions. the standard 6-31g** basis set which includes polari...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compou...

Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. ground state geometry, frontier molecular orbital (FMO), photoelectric properties reorganization energies a...

Ground- and excited-state properties of copper(II) charge-transfer systems have been investigated starting from density-functional calculations with particular emphasis on the role of (i) the exchange and correlation functional, (ii) the basis set, (iii) solvent effects, and (iv) the treatment of dispersive interactions. Furthermore (v), the applicability of TD-DFT to excitations of copper(II) ...

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resista...