Electro-Optical Parameters of Some Benzene Derivatives obtained by Molecular Orbital Calculations

2008 ◽  
Vol 59 (2) ◽  
pp. 216-219 ◽  
Author(s):  
Mihaela Dimitriu ◽  
Liliana-Mihaela Ivan ◽  
Dana-Ortansa Dorohoi
Keyword(s):  
Dipole Moments ◽  
Chemical Properties ◽  
Valence Vibration ◽  
Oscillator Strengths ◽  
Molecular Orbital Calculations ◽  
Optical Parameters ◽  
Covalent Bonds ◽  
Physico Chemical ◽  
Hyperchem Software ◽  
Derivatives Of

A series of structural and physico � chemical properties of some monosubstituted halogene � derivatives of benzene were analyzed by using HyperChem software package. The bond lengths, the angle between the covalent bonds, atomic charges, the symmetry class, the energies of the ground and excited states, the dipole moments, the polarizabilities, the wavelengths of the electronic transitions and the corresponding oscillator strengths have been obtained and correlated with experimental data published for the studied compounds. The computed molecular polarizability a is directly correlated with the measured halogene atomic electronegativity. A polynomial dependence of order two was evidenced between the valence vibration wavenumber of C-X bond, experimentally determined and the computed polarizability.

Combination of solid-state NMR and 1H NMR relaxometry for the study of intercalated saponite clays with the macrocyclic derivatives of Gd(iii) and Y(iii)

2020 ◽  
Vol 49 (20) ◽  
pp. 6566-6571 ◽  
Author(s):  
Daniela Lalli ◽  
Stefano Marchesi ◽  
Fabio Carniato ◽  
Chiara Bisio ◽  
Lorenzo Tei ◽  
...  
Keyword(s):  
Solid State ◽  
1H Nmr ◽  
Solid State Nmr ◽  
Chemical Properties ◽  
H Nmr ◽  
Nmr Relaxometry ◽  
Physico Chemical ◽  
Derivatives Of ◽  
1H Nmr Relaxometry ◽  
Synthetic Saponite

A combination of solid-state NMR and 1H-NMR relaxometric investigations has been employed to characterize the structure and physico-chemical properties of a novel synthetic saponite intercalated with Gd(iii) and Y(iii) chelates.

Capillary Gas-Chromatographic Retention Behavior and Physico-Chemical Properties of Underivatized Equine Estrogens

1995 ◽  
Vol 60 (5) ◽  
pp. 813-819 ◽  
Author(s):  
Jasmina Novakovic ◽  
Eva Tvrzická ◽  
Václav Všetečka ◽  
Vladimír Pouzar ◽  
Ladislav Feltl
Keyword(s):  
Dipole Moments ◽  
Chemical Properties ◽  
Retention Indices ◽  
Chromatographic Retention ◽  
Retention Behavior ◽  
Kováts Retention Indices ◽  
Physico Chemical ◽  
In Series ◽  
Mixed Stationary Phase ◽  
Equine Estrogens

The capillary gas-chromatographic retention behavior of six underivatized equine estrogens (estrone, equilin, equilenin and their corresponding 17α-diols) on a mixed stationary phase (non-polar CP-Sil 5 CB and slightly polar CP-Sil 19 CB capillary columns coupled in series) was characterized by their Kovats retention indices and steroid numbers. In order to find whether a correlation exists between the chromatographic retention and some physico-chemical properties of the compounds, their octanol-water partition coefficients and dipole moments were measured. No straightforward correlation was observed between the physico-chemical properties and the retention behavior, which suggests that the GC separation of equine estrogens is governed by some specific electron donor-electron acceptor interactions of a chemical nature.

scholarly journals Synthesis, physico-chemical properties of 3-thio and 3-thio -4-amino derivatives of 1,2,4-triazole

2019 ◽  
pp. 28-44
Author(s):  
V. V. Parchenko
Keyword(s):  
Chemical Properties ◽  
Biological Properties ◽  
Modern Medicine ◽  
Toxic Substances ◽  
Triazole Derivatives ◽  
Synthetic Drugs ◽  
Physico Chemical ◽  
Methods Of Synthesis ◽  
Amino Derivatives ◽  
Derivatives Of

Modern medicine and pharmacy has at its disposal highly efficient synthetic drugs. Large extent of these drugs accounted for derivatives of 1,2,4-triazole. The purpose of the work was an attempt to summarize the literature in recent years related to the methods of synthesis and study of physico-chemical properties 3-thio- and 3-thio-4-amino derivatives of 1,2,4-triazole. Studies national scientists in recent years indicates prospects of the search in this direction, since this class of organic compounds is interest not only to scientists pharmaceutical, medical and veterinary field, but also among researchers of engineering, metallurgical and agricultural areas. 1,2,4-triazole derivatives are also widely used in practice for optical materials, photosensitizers are used as coloring agents, antioxidants, additives for fuels and oils, some of which are widely used as corrosion inhibitors for controlling various pests in agriculture. In addition, 1,2,4-triazole derivatives belong to the class low toxic or essentially non-toxic substances. The presence of a growing number of publications about methods of synthesis, reactions, physico-chemical and biological properties of 1,2,4-triazole, inspires scientists around the world search for perspective molecules of substituted 1,2,4-triazole. It should be noted that in spite of a sufficient amount of information about the derivatives of 1,2,4-triazole, some issues related to the generalization of data in the literature synthesis presented insufficient.

Synthesis, structure, and physico-chemical properties of 3-methyl and 3,3-dimethyl derivatives of l-(4?,4?-dimethyl-2?,6?-dioxocyclohex-1?-yl)-3,4-dihydroisoquinoline

1993 ◽  
Vol 42 (2) ◽  
pp. 288-294 ◽  
Author(s):  
V. V. Davydov ◽  
V. L. Sokol ◽  
E. V. Balebanova ◽  
Yu. V. Shklyaev ◽  
S. V. Sergeev ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Physico Chemical ◽  
Derivatives Of

Synthesis and physico-chemical properties of cationic derivatives of phthalocyaninatocopper(II)

1985 ◽  
pp. 651 ◽  
Author(s):  
Andrew Skorobogaty ◽  
Thomas D. Smith ◽  
Geoffrey Dougherty ◽  
John R. Pilbrow
Keyword(s):  
Chemical Properties ◽  
Physico Chemical ◽  
Derivatives Of

scholarly journals Study of physico-chemical properties of potential beta-adrenolytics

2014 ◽  
Vol 61 (2) ◽  
pp. 49-54
Author(s):  
M. Stankovičová ◽  
Ž. Bezáková ◽  
P. Mokrý ◽  
P. Salát ◽  
M. Kočík ◽  
...  
Keyword(s):  
Partition Coefficients ◽  
Spectral Characteristics ◽  
Chemical Properties ◽  
Side Chain ◽  
Log P ◽  
Structure Activity ◽  
Physico Chemical ◽  
The Relationship ◽  
Layer Chromatography ◽  
Derivatives Of

Abstract The aim of this paper is the study of physico-chemical properties of the chosen compounds, derivatives of 2-hydroxy-3-[2-(4-methoxyphenyl) ethylamino]propyl-4-[(alkoxycarbonyl)amino]benzoates and 2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propyl-4-[(alkoxycarbonyl) amino]benzoates with potential ultra-short beta-adrenolytic activity. The studied compounds are different in the position of the substituent on the benzene ring in the side chain as well as in the aromatic ring in position 4 with alkyl- (methylto butyl-) carbamate. The physico-chemical characteristics, for example, lipophilicity, surface activity, adsorbability, acidobasic properties etc., are very important for the explanation of the relationship between structure and biological activity of the drug. These parameters serve as the base of quantitative structure-activity study. The goal of this work is to establish the spectral characteristics of studied compounds in UV-area, pKa values, the parameters of lipophilicity (the values of Rf and RM from thin layer chromatography, retention time t´R and capacity factor k´ from liquid chromatography and experimental partition coefficients log P´ values), surface tension, critical micelle concentrations, the adsorbability of compounds expressed by percent of adsorbed compound on active charcoal β% as well as by Freundlich adsorption isotherms. The obtained values are correlated with the parameters characterising the size of molecule, for example, the number of carbon atoms on carbamate functional group.

New derivatives of pyrimidine nucleosides: Synthesis, physico-chemical properties and biological activity

1988 ◽  
Vol 25 (3) ◽  
pp. 1039-1042 ◽  
Author(s):  
Lorenzo De Napoli ◽  
Luciano Mayol ◽  
Simonetta Bartolucci ◽  
Gennaro Piccialli ◽  
Mosé Rossi ◽  
...  
Keyword(s):  
Biological Activity ◽  
Chemical Properties ◽  
Pyrimidine Nucleosides ◽  
Physico Chemical ◽  
Derivatives Of

Synthesis and Physico-Chemical Properties of 6- and 7-Monosubstituted Pyrazino|2,3-c̱|-1,2,6-thiadiazine 2,2-Dioxides

Pteridines ◽  
1990 ◽  
Vol 2 (1) ◽  
pp. 3-21 ◽  
Author(s):  
Ibon Alkorta ◽  
Pilar Goya ◽  
Juan Antonio Paez ◽  
Wolfgang Pfleiderer
Keyword(s):  
Spectroscopic Data ◽  
Chemical Properties ◽  
Physico Chemical ◽  
Derivatives Of

Summary Selective procedures for the synthesis of 6- and of 7-monosubstituted derivatives of pyrazinoI2,3-c̱|-1 ,2,6- thiadiazine 2,2-dioxide and their reactions with N-bromosuccinimide are reported. The structures of the compounds are discussed on the basis of 1 H -, 13C_ NMR and UV spectroscopic data. The pKa values of the compounds have also been determined.

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