نتایج جستجو برای: molecular electrostatic potential
تعداد نتایج: 1641598 فیلتر نتایج به سال:
in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...
The molecular electrostatic potential inside the potassium channel protein from Streptomyces liVidans has been investigated using linear scaling semiempirical quantum chemical method, for a variety of geometries, with and without solvating water molecules. The results are compared with those given by a number of popular molecular mechanics force-fields. The difference between the quantum and mo...
In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis an...
The three dimensional reference interaction site model integral equation theory (3DRISM) combined with the ab initio molecular orbital method (3DRISM SCF) is applied to a solvated macro molecular system. The solvation structure around a solute molecule is obtained from the 3DRISM integral equation under the electrostatic potential of the solute molecule, calculated by the ab initio molecula...
nowadays, the development of anti cancer drugs is an important subject in pharmacology. bisphosphonates (b.p) are a great choice for design and production of the types of drugs which not only could perform as anti cancer agents but also could inhibit the function of acetyl cholinesterase (ache). ache hydrolyzes the acetylcholine (which is a neurotransmitter in nervous system) using the oh in i...
In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...
In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...
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