in the present work, dft calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using b3lyp/6-311++g** calculations. inaddition, molecular parameters, ir frequencies and relative energies are extracted for alltautomers. the existence of aromatic ring, keto tautomer (versus enol tautomer), n-h bond(versus c-h bond) and c=n double bond (versus n...

New type of heterogeneous nanocatalyst for deoximation based on Tungsten oxide supported on mesoporousmolecular sieve MCM-41 was developed. This new system representes inexpensive and highly activeheterogeneous nanocatalyst for deoximation under green and mild reaction conditions.

this study was carried out to evaluate the changes in some important cell parameters under water limitation in sorghum genotypes. a factorial experiment was conducted based on randomized completely design in greenhouse, in university of mohaghegh ardabili in 2014. treatments were water stress at levels of 85, 65, 45 and 25 percent field capacity in and three genotypes of forage sorghum (kfs2, k...

drought stress is the most important factor that reduces yield in crops including chickpea and causes some changes in seed composition. this study was performed in order to evaluate the effects of drought stress and starter nitrogen fertilizer on four cultivars of chickpea. experiment was performed in a split-factorial using randomized complete block design with three replications. drought stre...

One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

We study the inverse problem of determining a real-valued potential in the two-dimensional Schrödinger equation at negative energy from the Dirichlet-to-Neumann map. It is known that the problem is ill-posed and a stability estimate of logarithmic type holds. In this paper we prove three new stability estimates. The main feature of the rst one is that the stability increases exponentially with ...