new derivatives of 2-[2-(2-chlorophenoxy)phenyl]-1,3,4-oxadiazole as candidates for agonistic effect on benzodiazepine receptors were synthesized. conformational analysis and superimposition of energy minima conformers of the novel compounds on estazolam, a known benzodiazepine agonist, revealed that the main proposed benzodiazepine pharmacophores were well matched. in pharmacological evaluatio...

The properties of the series of Electron Donor-Acceptor (EDA) descriptors of classical substituent effect (sEDA(I), pEDA(I)), double bonded substituent effect (sEDA(=), pEDA(=)), heteroatom incorporation effect in monocyclic systems (sEDA(II), pEDA(II)), and in ring-junction position (sEDA(III), pEDA(III)), are reviewed. The descriptors show the amount of electrons donated to or withdrawn from ...

The effect of a substituent group in dimeric complexes of benzene with ethylene and its four derivatives on the intermolecular CH/π interaction was studied theoretically. The hydrogen-bonding nature of the CH/π interaction is confirmed by the bond critical point analysis within the atoms-in-molecules (AIM) theory. It has been found that the CH · · · π access angle depends on the exchange repuls...

The crystal structures of N-(substitutedphenyl)-2,2,2-trichloroacetamides of the type 2/3/4XC 6H 4 .NHC0.CC1 3 (X = CI, N 0 2 or CH3) , namely, N-(3-nitrophenyl)-2,2,2-trichloroacetamide, 3 N 0 2 C 6 H 4 . N H C 0 . C C l 3 (m-N02PhTCA); N-(4-nitrophenyl)-2,2,2-trichloroacetamide, 4 N 0 2 C 6 H 4 . N H C 0 . C C l 3 (p-N02PhTCA); N-(2-chlorophenyl)-2,2,2-trichloroacetamide, 2-ClC6H4 .NHCO.CCl3 ...

Molecular geometries of benzene and its 18 monosubstituted derivatives were optimized at B3LYP/6-311+G** level of theory. The changes of pi-electron delocalization of the benzene fragment were estimated by use of aromatic stabilization energies (ASE) based on different homodesmotic reaction schemes, geometry-based HOMA model, magnetism-based NICS, NICS(1), NICS(1)zz, and an electronic delocaliz...

It was recently postulated that the benzene ring and its 4n + 2 π-electron analogues are resistant to the substituent effect due to the fact that such systems tend to retain their delocalized character. Therefore, the 4n π-electron dicationic form of benzene should appear to be less resistant to the substituent effect, as compared with its parent neutral molecule. For this reason the effect of ...

2-Methoxy-6.7-dimethylnaphtalin 8,6 g 2-Hydroxy-6.7-dimethylnaphtalin werden in 100 ml 10-proz. KOH gelöst. Unter Rühren tropft man 4,8 ml Dimethylsulfat zu. Nach beendeter Zugabe wird noch 30 Min. bei Zimmertemperatur weitergerührt und dann 30 Min. im siedenden Wasserbad erwärmt. Nach dem Erkalten wird das Produkt abgesaugt, mit Wasser gewaschen und an der Luft getrocknet. 4,4 g Rohprodukt. Au...