We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which show significant transferability and exponential decay patterns in the T̂2 amplitudes. The NBO CCSD approach combines the advantages of both the HF CCSD formulation (less amplitudes, orthogonal orbitals) and the A...

The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics complex. theoretical structural parameters such as bond length, angle, and dihedral angle are determined DFT methods well agreed single crystal X-ray diffraction parameter...

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

Dye sensitized solar cells (DSSCs) are currently attracting widespread academic and commercial interest for the conversion of sunlight into electricity because of their low cost and high DSSCs are similar to natural photosynthesis in the initial processes involving in light-harvesting and charge separation. To gain a better understanding of the role of the sensitizer, particularly of its electr...

Centrosymmetric species with AB2 boding motif where central atom (A) is relatively more electronegative than the end ligands (B atoms) have been predicted to exhibit an unusual form of three-center/four-electron (3c/4e) long-bonding bonding/antibonding interactions occur between two (B–B) bypassing albeit via sharing latter’s lone pair. Such a long-bond sigma- and pi-type has so far as single b...

having conducted fundamental projects, scientists have expressed their hope to develop the use of carbon nanotubes to release drugs. it is important to release drugs in cell without damaging healthy cells of tissues under study. researchers have shown the fact that nanotubes can perform this function perfectly. to this objective, in the present study the interactions between four anti-cancer dr...

1N-methyl-1S-methyl-2-nitroethylene (NMSM) is an important intermediate in the synthesis of anti-ulcer drug Ranitidine. NMSM is a push pull alkene equivalent to glycine possessing both electron-donating and withdrawing nitro group at both ends of olefinic bond. The solid phase FT-IR and FT-Raman spectra of NMSM have been recorded in the region 4000-400cm and 3500-100cm, respectively. The molecu...

The hetero Diels–Alder (HDA) reactions of 1-diethoxyphosphonyl-1,3-butadiene with various nitroso dienophiles have been studied at the B3LYP/6-31G** level. Structural, energetic and electronic properties are discussed. These cycloadditions with nitroso dienophiles are characterized by a total proximal regioselectivity and an endo selectivity. The influence of the nitroso substitution on the act...

The conformational and structural properties of the inhalational anesthetic isoflurane (1-chloro-2,2,2-trifluoroethyl difluoromethyl ether) have been probed in a supersonic jet expansion using Fourier-transform microwave (FT-MW) spectroscopy. Two conformers of the isolated molecule were identified from the rotational spectrum of the parent and several (37)Cl and (13)C isotopologues detected in ...

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...