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...

Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that serve as classic alkylating agents in the body. is given intravenously, while administered orally. They both act anti-cancer drugs; could be used treat brain tumors. To know correct synthesis reactivity of molecules, structural analysis very important. This research indicates characterization carmustine dr...

the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...

The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one compound was obtained using HF method and B3LYP, B3PW91 functionals in DFT at the 6-31G(d,p) basis sets. experimental spectral investigations molecule performed FT-IR values 1H/13C-NMR chemical shifts. Computational IR data determined Veda4f program. The...

Electronic properties of carbon nanotubes (CNTs) is enhanced with the help metal oxides which in turn paves way toward functionality CNTs for many applications based on their electronic properties. Accordingly, density functional theory at B3LYP/3-21g** utilized to model decoration and TiO2. 7 molecules TiO2 are interacted CNT surface as adsorb state complex. As a result this decoration, change...

The first principles were calculated to study the adsorption behaviors of caffeine molecules on the pristineand N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffeine molecule can reactstrongly with TiO2 nanoparticle. Thus, the binding sites were located on the oxygen or nitrogen atom ofthe caffeine, while the binding site of the TiO2 nanoparticle occurs ...

introduction althoughthere is a consensus that the economic burden of burn injury is high, but few studies have conducted about cost of burns injury among pediatric in developing countries. we explored the main factors influencing on hospital costs and length of stay (los) associated with pediatric burns injury in kermanshah, iran. methods and material we performed a review ofmedical records fr...

Pyrolusite (β-MnO 2 ) was investigated for potential use in energy storage devices due to its promising properties cathode materials rechargeable lithium-ion batteries. A combination of evolutionary algorithm search techniques and density functional theory were used determine the structural stabilities β-MnO nanoclusters on landscape. However, pyrolusite suffers from some defects impurities tha...