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12.083  Articles
1 of 1.209 pages  |  10  records  |  more records»
In the present work, the free base, cationic and hydrochloride species of the anti-histaminic diphenhydramine drug were theoretically studied by using the hybrid B3LYP/6-311++G** calculations in the gas phase and the experimental available infrared and Ra... see more

The results of spectral and luminescent studies of polydiphenylenphthalide (PDF) solutions and thin films as well as molecule structure and its energy levels DFT modelling within the Gaussian-03 software package are presented. It is shown that structural ... see more

A novel ethoxy derivative of an amino acid chemosensor, 3-naphthyl-1-phenyl-5-(2?-fluoro-5?-nitrophenyl)-2-pyrazoline (NPFNP), has been synthesized and characterized by different spectroscopic methods.  A single crystal of the ethoxy derivative, 3-na... see more

In this work, we have performed the extraction of yohimbine hydrochloride (C21H27ClN2O3) (YHCl). The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of YHCl have been determined by using ab initio Hartree–Fock (HF) a... see more

The Diels–Alder (DA) reaction between the cage-annulated diene hexacyclo[7.5.2.01,6.06,13.08,12.010,14]hexadeca-2,4-diene-7,16-dione (HHDD) with a cyclohexa-1,3-diene moiety and ethyl propiolate (EP) dienophile was investigated by the DFT method at the B3... see more

Aeroplysinin-1 is naturally found from marine sponges as an anti-bacterial compound. Computational calculation and molecular docking were performed for aeroplysinin. Aeroplysinin as an inhibitor has optimized in the gas phase using DFT with 6-31G(d) funct... see more

Monosaccharide esters (MEs) are getting more attention from bioorganic chemists due to their biodegradable and drug-likeness properties. As a consequence, carbohydrate derivatives (sugar-based esters, SEs) are an essential part of medicinal chemistry. In ... see more

Luminescent cyanometallate [Ir(ppy)2(CN)2]– (ppy = C6H5C5H4N) has recently gained attention due to its desired photophysical properties. Our research group reported that the [Ir(ppy)2(CN)2]– has shown a negative solvatochromism like [Ru(bipy)(CN)4]2–, res... see more

The chemoselectivity and stereospecificity of the addition of the morpholine and the meta-chloroperoxybenzoic acid (m-CPBA) onto 9a-hydroxyparthenolide were studied using Density Functional Theory (DFT) calculations with the B3LYP/6-311+G(d,p) comput... see more

1 of 1.209 pages  |  10  records  |  more records»