An improved semi-empirical H�ckel-method for the study of physico-chemical properties of aromatic systems

1967 ◽  
Vol 9 (1) ◽  
pp. 82-91 ◽  
Author(s):  
H. P. Figeys ◽  
P. Dedieu
Keyword(s):  
Chemical Properties ◽  
Physico Chemical ◽  
Aromatic Systems ◽  
Semi Empirical

scholarly journals Physico-chemical analysis, systematic benchmarking, and toxicological aspects of the JWH aminoalkylindole class-derived synthetic JWH cannabinoids

2021 ◽  
Vol 44 (1) ◽  
pp. 34-45
Author(s):  
Catalina Mercedes Burlacu ◽  
Adrian Constantin Burlacu ◽  
Mirela Praisler
Keyword(s):  
Synthetic Cannabinoids ◽  
Chemical Properties ◽  
Pharmacokinetic Profile ◽  
Spectral Techniques ◽  
Software Packages ◽  
Physico Chemical ◽  
Semi Empirical ◽  
Analytical Tools ◽  
Physical And Chemical ◽  
Toxicity Indices

We are presenting the results obtained by computing different toxicity indices for some of the newest JWH synthetic cannabinoids, by using (Q)SAR models, ADME(T) predictions, simulations of NMR spectral techniques and other different computational dedicated software packages and forensic analytical tools. We have examined the main physical and chemical properties and evaluated the behavioral neurotoxicity and pharmacokinetic profile of 16 aminoalkylindole class-derived synthetic cannabinoids JWH as compared to the Delta-9-tetrahydrocannabinol (Δ9-THC), which was chosen as a standard compound. For this purpose, the geometries of the molecules have been optimized by using the AM1 semi-empirical quantum method. The conclusions of a comparative analysis of the toxicities of synthetic and natural cannabinoids are presented.

Synthesis and physico-chemical properties of highly conjugated azo-aromatic systems. 4-(azulen-1-yl)-pyridines with mono- and bis azo-aromatic moieties at C3-position of azulene

2011 ◽  
Vol 91 (1) ◽  
pp. 55-61 ◽  
Author(s):  
Alexandru C. Razus ◽  
Simona Nica ◽  
Liliana Cristian ◽  
Matei Raicopol ◽  
Liviu Birzan ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Physico Chemical ◽  
Aromatic Systems

scholarly journals Theoretical Prediction of Possible Drug Treatment of COVID-19 using Coumarins Containing Chloroquine Moeity

2020 ◽  
Vol 32 (12) ◽  
pp. 3120-3126
Author(s):  
A.A. Ibrahim ◽  
O.M. Yahya ◽  
M.A. Ibrahim
Keyword(s):  
Theoretical Calculations ◽  
Chemical Properties ◽  
Basis Sets ◽  
Am1 Method ◽  
Hartree Fock ◽  
Physico Chemical ◽  
Coumarin Compound ◽  
Semi Empirical ◽  
Physical And Chemical ◽  
And Chemical Properties

Chloroquine was theoretically reacted with the coumarin compound. Two compounds viz. [N-(7-chloroquinolin-4-yl)-N-(5-(diethylamino)-pentan-2-yl)-4-methyl-2-oxo-2H-chromene-7- sulfonamide] (3) and [N-(7-chloroquinolin-4-yl)-N-(5-(diethylamino)pentan-2-yl)-4-methyl-2-oxo- 2H-chromene-6-sulfonamide] (4) were suggested. The results showed that compound 4 may influence the COVID-19 treatment. The physico-chemical parameters were determined through theoretical calculations by using Hartree-Fock at different basis sets (6-31G), (STO/3G) and the semi-empirical (AM1) method. The calculations demonstrated the scheme of reaction between coumarin and the chloroquine structure by using the predicted mechanisms. The physical and chemical properties of the predicted compounds were determined to select the optimal form as the candidate for COVID-19 treatment. Compound 4 was more stable than compound 3, with different proteins viz. 6YHU, 6YI3 and 6LU7. Three types of software, including Gaussian 03, Chem-Bio office and molecular operating environment (MOE) were employed.

Decoration of specific sites on freeze-fractured membranes

1978 ◽  
Vol 36 (2) ◽  
pp. 140-141
Author(s):  
H. Gross ◽  
H. Moor
Keyword(s):  
Pure Water ◽  
Freeze Fracture ◽  
Chemical Properties ◽  
Surface Forces ◽  
Sulfate Pentahydrate ◽  
Copper Sulfate Pentahydrate ◽  
Physico Chemical ◽  
Water Of Hydration ◽  
Small Container ◽  
Binding Forces

Fracturing under ultrahigh vacuum (UHV, p ≤ 10-9 Torr) produces membrane fracture faces devoid of contamination. Such clean surfaces are a prerequisite foe studies of interactions between condensing molecules is possible and surface forces are unequally distributed, the condensate will accumulate at places with high binding forces; crystallites will arise which may be useful a probes for surface sites with specific physico-chemical properties. Specific “decoration” with crystallites can be achieved nby exposing membrane fracture faces to water vopour. A device was developed which enables the production of pure water vapour and the controlled variation of its partial pressure in an UHV freeze-fracture apparatus (Fig.1a). Under vaccum (≤ 10-3 Torr), small container filled with copper-sulfate-pentahydrate is heated with a heating coil, with the temperature controlled by means of a thermocouple. The water of hydration thereby released enters a storage vessel.

PHYSICO CHEMICAL PROPERTIES OF NICKEL OXIDE AT HIGH TEMPERATURE

1976 ◽  
Vol 37 (C7) ◽  
pp. C7-438-C7-442 ◽  
Author(s):  
R. FARHI ◽  
G. PETOT-ERVAS
Keyword(s):  
High Temperature ◽  
Nickel Oxide ◽  
Chemical Properties ◽  
Physico Chemical

Physico-Chemical Properties of Recombinant Desulphatohirudin

1990 ◽  
Vol 63 (03) ◽  
pp. 499-504 ◽  
Author(s):  
A Electricwala ◽  
L Irons ◽  
R Wait ◽  
R J G Carr ◽  
R J Ling ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Gel Filtration ◽  
Chemical Properties ◽  
Alpha Helix ◽  
Apparent Molecular Weight ◽  
Correlation Spectroscopy ◽  
Nmr Studies ◽  
Recombinant Hirudin ◽  
Physico Chemical ◽  
Recombinant Molecule

SummaryPhysico-chemical properties of recombinant desulphatohirudin expressed in yeast (CIBA GEIGY code No. CGP 39393) were reinvestigated. As previously reported for natural hirudin, the recombinant molecule exhibited abnormal behaviour by gel filtration with an apparent molecular weight greater than that based on the primary structure. However, molecular weight estimation by SDS gel electrophoresis, FAB-mass spectrometry and Photon Correlation Spectroscopy were in agreement with the theoretical molecular weight, with little suggestion of dimer or aggregate formation. Circular dichroism studies of the recombinant molecule show similar spectra at different pH values but are markedly different from that reported by Konno et al. (13) for a natural hirudin-variant. Our CD studies indicate the presence of about 60% beta sheet and the absence of alpha helix in the secondary structure of recombinant hirudin, in agreement with the conformation determined by NMR studies (17)

Physico-chemical properties of the rare-earth metals, scandium, and yttrium

1963 ◽  
Vol 79 (2) ◽  
pp. 263-293 ◽  
Author(s):  
E.M. Savitskii ◽  
V.F. Terekhova ◽  
O.P. Naumkin
Keyword(s):  
Rare Earth ◽  
Rare Earth Metals ◽  
Chemical Properties ◽  
Physico Chemical ◽  
The Rare Earth

Physico chemical properties and gas adsorption separation characteristics of Itaya zeolite and its modified products.

1990 ◽  
Vol 39 (442) ◽  
pp. 996-1000 ◽  
Author(s):  
Ayao TAKASAKA ◽  
Hideyuki NEMOTO ◽  
Hirohiko KONO ◽  
Yoshihiro MATSUDA
Keyword(s):  
Gas Adsorption ◽  
Chemical Properties ◽  
Physico Chemical

Development of Ketchup from Sudanese Red karkade (Hibiscus sabdariffa L.) byproduct

Food Biology ◽  
1970 ◽  
pp. 19-23
Author(s):  
Nawal Abdel-Gayoum Abdel-Rahman
Keyword(s):  
Sensory Quality ◽  
Chemical Properties ◽  
Storage Period ◽  
Gum Arabic ◽  
Raw Material ◽  
Soluble Solids ◽  
Hibiscus Sabdariffa ◽  
Overall Acceptability ◽  
Physico Chemical ◽  
Tomato Ketchup

The aim of this study is to use of karkede (Hibiscus sabdariffa L.) byproduct as raw material to make ketchup instead of tomato. Ketchup is making of various pulps, but the best type made from tomatoes. Roselle having adequate amounts of macro and micro elements, and it is rich in source of anthocyanine. The ketchup made from pulped of waste of soaked karkede, and homogenized with starch, salt, sugar, ginger (Zingiber officinale), kusbara (Coriandrum sativum) and gum Arabic. Then processed and filled in glass bottles and stored at two different temperatures, ambient and refrigeration. The total solids, total soluble solids, pH, ash, total titratable acidity and vitamin C of ketchup were determined. As well as, total sugars, reducing sugars, colour density, and sodium chloride percentage were evaluated. The sensory quality of developed product was determined immediately and after processing, which included colour, taste, odour, consistency and overall acceptability. The suitability during storage included microbial growth, physico-chemical properties and sensory quality. The karkede ketchup was found free of contaminants throughout storage period at both storage temperatures. Physico-chemical properties were found to be significantly differences at p?0.05 level during storage. There were no differences between karkade ketchup and market tomato ketchup concerning odour, taste, odour, consistency and overall acceptability. These results are encouraging for use of roselle cycle as a raw material to make acceptable karkade ketchup.

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