caa a22 4500 467920044 CHVBK 20180406152914.0 cr unu---uuuuu 170328e20060801xx s 000 0 eng 10.1007/s00706-006-0511-3 doi (NATIONALLICENCE)springer-10.1007/s00706-006-0511-3 Spectroscopic and Quantum Mechanical Studies of Substituted Anilines and their Charge-Transfer Complexes with Iodine in Different Solvents [Elektronische Daten] [Tarek M. El-Gogary, Mostafa A. Diab, Shreen F. El-Tantawy] Summary.: Equilibrium constants and molar extinction coefficients for 1:1 charge-transfer complexes between 2-hydroxyaniline (HA), 5-chloro-2-hydroxyaniline (CHA), and 4-bromo-2,6-dimethylaniline (BMA) as donors and iodine, as a typical σ-acceptor were determined spectrophotometrically in chloroform, dichloromethane, and carbontetrachloride solutions. Spectral characteristics and formation constants are discussed in terms of donor molecular structure and solvent polarity. The stoichiometry of the complexes was established to be 1:1. For this purpose, optical data were subjected to the form of the Rose-Drago equation for 1:1 equilibria. Electronic absorption spectra of the studied anilines were measured in different solvents. Spectral data were reported and band maxima were assigned to the appropriate molecular orbital transitions (π-π* and n-π* electronic transition). Solvent effects on the electronic transitions were discussed. Optimized geometry of the studied anilines was obtained at B3LYP/6-31 + G(d). The effect of the electronic factors of the substituents on the geometrical parameters of the ring has been explored. Geometrical values of the ring deviate from the regular hexagonal ring. Intramolecular H-bonds in HA and CHA have been computed at B3LYP/6-31 + G(d) and MP2/6-31 + G(d) levels. The H-bonding distance was calculated to be 2.105 Å in HA and 2.127 Å in CHA. Springer-Verlag, 2006 Keywords. Charge transfer complexes nationallicence Solvent effect nationallicence Electronic spectra nationallicence Geometry optimization nationallicence H-bond, intramolecular nationallicence El-Gogary Tarek M. Teacher's College in Jazan, Abo Areesh, Saudi Arabia aut Diab Mostafa A. Faculty of Science (Domyat), Mansoura University, Domyat Al-Gideda, Egypt aut El-Tantawy Shreen F. Faculty of Science (Domyat), Mansoura University, Domyat Al-Gideda, Egypt aut Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/8(2006-08-01), 1027-1042 0026-9247 137:8<1027 2006 137 706 https://doi.org/10.1007/s00706-006-0511-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00706-006-0511-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- El-Gogary Tarek M. Teacher's College in Jazan, Abo Areesh, Saudi Arabia aut NATIONALLICENCE 700 1- Diab Mostafa A. Faculty of Science (Domyat), Mansoura University, Domyat Al-Gideda, Egypt aut NATIONALLICENCE 700 1- El-Tantawy Shreen F. Faculty of Science (Domyat), Mansoura University, Domyat Al-Gideda, Egypt aut NATIONALLICENCE 773 0- Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/8(2006-08-01), 1027-1042 0026-9247 137:8<1027 2006 137 706 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer