the dopamine has been studied theoretically at the b3lyp/6-31g* level were performed in gasphase. we calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic nmr determinant and in this work we usedgaussian 03 at nmr and calculation by using b3lyp methods with 6-31g* basis set.

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions...

In this paper, is calculated structural optimization and interactions on surface nanotubes (AlN,CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-31G* method, the NBO analysis of donor-acceptor (bondanti bond) interactions revealed that the stabilizationenergies associated with the electronic delocalization.

IR–UV double resonance spectroscopy of the laser-desorbed, jet-cooled pentapeptide FDASV shows only one type of conformer in the gas phase. Comparison with computations at the B3LYP/6-31G** level suggests formation of an a-turn in the absence of solvent stabilization. 2006 Elsevier B.V. All rights reserved.

Tacrine (9-amino-1,2,3,4-tetrahydroacridine) as a reversible inhibitor of acetylcholinesterase (AChE),was the first drug for the symptomatic treatment of Alzheimer’s disease (AD). NMR structuredetermination still presents some considerable challenges: the method is limited to systems ofrelatively small molecular mass, data collection times are long, data analysis remains a lengthyprocedure, and...

Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The CPMPP has been carried out by reaction 4-methoxyacetophenone 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. structure synthesized is affirmed on basis FT-IT, 1H NMR 13C NMR. geometry optimi...

Density functional theory based calculations have been carried out to systematically investigate the structural and optoelectronic properties of pyridine-furan, pyridine-pyrrole and pyridine-thiophene oligomers. Comparison of results obtained at B3LYP/6-31G(d) and B3LYP-D3/6-31G(d) levels of theories reveals that the inclusion of dispersion correction with the B3LYP functional has a major impac...

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...