This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

Molecular modeling techniques were used to establish relationships between the molecular properties of 45 substituted phenylureas and their octanol/water partition coefficient (log P) and soil sorption normalized to organic carbon (Koc). Log P and Koc values were obtained from the literature. The molecular properties were calculated using MOPAC-MNDO molecular orbital methods. The OSAR models ba...

the ultraviolet-visible (uv) spectra of toluene, ortho-bromo and para-bromo toluene in different solvents have been studied. the electric dipole moments and polarizabilities in the molecular excited electronic states were determined. it was found that the electric dipole moments for the excited states (µ*) and the ground states (µ) of these compounds are equal, and the change in dipole moment i...

A moment equations method was performed to study the Reversible chain Transfer Catalyzed Polymerization (RTCP) of styrene in 80°C. To do this, a kinetic scheme containing conventional free radical polymerization reactions and equilibrium reactions of RTCP was assumed. After obtaining mass balance equations, three moment equations were defined for free and dormant radicals and dead chains. M...

in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

purpose: to evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (dft) methods.   materials and methods: naphazoline belongs to the imidazoline class of sympathomimetics.   the present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of gaussian program in b3lyp/6-31g leve...