the complex formation reaction between iodine with tetrabutylammonium halides (tbax) has been studied spectrophotometrically in chloroform solution at 25ºc. various aspects of the spectra of iodine in the presence of various concentration of different tetrabutylammonium halides have been discussed in terms of electronic specifications of iodine and halides. in the case of tetrabutylammonium iod...

In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

A spectrophotometric study concerning the interaction between Trimethoprim (TMP) ,Sulfamethoxazole (SFMx), as n-donor and 2,3-dichloro-5,6- dicyano-P-benzoquinine (DDQ) and chloranilic acid (CA) as π-acceptor were been performed at 25°C. The results of interaction of CA and DDQwith TMP indicate the formation of a 1:1, 1:2, charge transfer complexes through non equilibrium reactions. In the case...

stability of the π-π stacking interactions in the ben||substituted-coronene and hfben||substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben and hfben are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four x groups, and x= nh2, ch3, oh, h, f, cf3, cn and no). ...

the charge transfer (ct) complex formation of benzonitrile as acceptor with the aromatic donors o-, m-, p-xylene and ethylbenzene in ccl4 solutions is investigated by chemical shift measurements relative to an external reference. the equilibrium parameters, q and dad of their weak molecular complexes, as found numerically modified cresswel- allred (c-a) method, is compared with graphically scat...

Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...