Group 8 complexes of π-extended N-heterocyclic ligands present some unexpected results. Benzannulation shifts the lowest energy excitation to blue by impacting character transition rather than affecting frontier orbital energies.

An extremely bulky boryl-amide ligand, [N(SiMe3){B(DAB)}](-) (TBoN; DAB = (DipNCH)2, Dip = C6H3Pr(i)2-2,6), has been utilised in the preparation of the first isolable, two-coordinate acyclic diaminosilylene (ADASi), viz. :Si(TBoN)2. This is shown to have a frontier orbital energy separation, and presumed level of reactivity, intermediate between those of the two classes of previously reported i...

The reaction indices of π-electronic structures of the diuretics, xanthine, thiazide and triazine derivatives were calculated. An attempt was made to explain the potency of the diuretic action in the light of quantum chemistry. The reaction indices of xanthine derivatives, the first frontier superdelocalizability at the substi tuent occupying the 7-position of the highest occupied orbital an...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...

In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

The equilibrium geometry and harmonic frequencies of the 6-methylnicotinic acid, were determined and analyzed at DFT level employing the basis set 6-311+G(d,p). The skeleton of the optimized molecule is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. The molecular electrostatic potential surface has been used along with ...

We present ab initio calculations of the orbital moments and magnetocrystalline anisotropy energies for 3d , 4d , and 5d transition-metal adatoms and for some selected small clusters on the ~001! surfaces of Ag and Au. The calculations are based on the local density approximation of density functional theory and apply a fully relativistic Koringa-Kohn-Rostoker Green’s function method. Due to th...

in this research at the first, captopril drug (ca) and its fullerene connected form (fca) wereoptimized. natural bond orbital (nbo) calculations for these compounds were carried out at theb3lyp/6-31g quantum chemistry level, in the gas phase and the liquid phase. these calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. forinstance, densi...