In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...

for better understanding of conformational stability of the dipeptide model hco—gly—l—leu—nh2,ab initio and dft computations at hf/6-31g(4 6-311++g(d,p) and b3lyp/6-31g(d) levels oftheory were carried out. geometry optimization of the dipeptide within the leucine (leu) side chainangles (x2 ,x2) resulted in three stable conformations as followings: anti-anti, the most stable one,(xi = 180°, x2 =...

in the present study, theoretical chemical reactivates photo isomerization in cis-retinal as a natural photo switch in vision. dft hybrid functional, b3lyp and, post-hf method, were the theoretical methods applied utilizing g09 software. 6-31g+ (d,p) basis set employed for structural optimizations, and single point computations performed using b3lyp/6-31g+(d,p). the isomers cis molecule retinal...

Basic hydrolysis of a dichloromethane extract of Stevia lucida yielded (4R,5S,7R,9R,10R,11R)-7,9-dihydroxylongipin-2-en-1-one (1), which was oxidized and subjected to acidic conditions to generate the new seco-moreliane derivative 3. The structure of 3 was established based on NMR data interpretation and confirmed computationally. A plausible mechanism for the carbocationic rearrangement of the...

This research applies formal dataflow analysis and techniques to high-level DFT. Our proposed approach improves testability of the behavioral-level circuit description (such as in VHDL) based on propagation of the value ranges of variables through the circuit’s Control-Data Flow Graph (CDFG). The resulting testable circuit is accomplished via controllability and observability computations from ...

A tetraphenylethene (TPE)-decorated tripodal tris(urea) ligand was synthesized, which shows large emission enhancement when binding to an orthophosphate anion (PO4(3-)), but exhibits only weak or no fluorescence with other anions. The anion-binding and fluorescence properties were studied by X-ray crystal structure, NMR and fluorescence spectroscopy, and by DFT computations and the results demo...

Aryl-substituted 5-(3-indolyl)oxazoles are readily synthesized in a novel one-pot three-component synthesis consisting of a microwave assisted sequence of Sonogashira coupling, an acid-catalyzed cycloisomerization, and a concluding Fischer indole synthesis. All title compounds are intensely blue-luminescent with large Stokes shifts upon UV-irradiation. The experimental absorption spectra are ra...

For better understanding of conformational stability of the dipeptide model HCO—Gly—L—Leu—NH2,ab initio and DFT computations at HF/6-31G(4 6-311++G(d,p) and B3LYP/6-31G(d) levels oftheory were carried out. Geometry optimization of the dipeptide within the leucine (Leu) side chainangles (x2 ,x2) resulted in three stable conformations as followings: anti-anti, the most stable one,(Xi = 180°, x2 =...

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphoru...

During recent years, the silicon organic-inorganic compounds play the key role in medicinal chemistry and pharmaceutical industry. This is because of their similar chemical properties with carbon compounds. The second reason is related to their easy transfer from the cell membranes. So, molecular simulation and study the properties of novel organosilicon compounds can be more important. From th...