title: Computational studies of molecular charge transfer complexes of heterocyclic 4-methylepyridine-2-azomethine-p-benzene derivatives with picric acid and m-dinitrobenzene.
abstract: Charge transfer complexes of substituted aryl Schiff bases as donors with picric acid and m-dinitrobenzene as acceptors were investigated by using computational analysis calculated by Configuration Interaction Singles Hartree-Fock (CIS-HF) at standard 6-31G∗ basis set and Time-Dependent Density-Functional Theory (TD-DFT) levels of theory at standard 6-31G∗∗ basis set, infrared spectra, visible and nuclear magnetic resonance spectra are investigated. The optimized geometries and vibrational frequencies were evaluated. The energy and oscillator strength were calculated by Configuration Interaction Singles Hartree-Fock method (CIS-HF) and the Time-Dependent Density-Functional Theory (TD-DFT) results. Electronic properties, such as HOMO and LUMO energies and band gaps of CTCs set, were studied by the Time-Dependent density functional theory with Becke-Lee-Young-Parr (B3LYP) composite exchange correlation functional and by Configuration Interaction Singles Hartree-Fock method (CIS-HF). The ionization potential Ip and electron affinity EA were calculated by PM3, HF and DFT methods. The columbic force was calculated theoretically by using (CIS-HF and TD-DFT) methods. This study confirms that the theoretical calculation of vibrational frequencies for (aryl Schiff bases--(m-dinitrobenzene and picric acid)) complexes are quite useful for the vibrational assignment and for predicting new vibrational frequencies.
authors.affiliation: Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia. Electronic address: lmajeed2002@yahoo.com.
authors.forename: L M
authors.initials: LM
authors.lastname: Al-Harbi
authors.affiliation: Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia; Chemistry Department, Faculty of Science, Benha University, Benha, Egypt.
authors.forename: E H
authors.initials: EH
authors.lastname: El-Mossalamy
authors.affiliation: Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
authors.forename: A Y
authors.initials: AY
authors.lastname: Obaid
authors.affiliation: Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
authors.forename: A H
authors.initials: AH
authors.lastname: Al-Jedaani
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D004136:Dinitrobenzenes / Q000737:chemistry*; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D010851:Picrates / Q000737:chemistry*; D011522:Protons; D011725:Pyridines / Q000737:chemistry; D011789:Quantum Theory; D012545:Schiff Bases / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D013882:Thiosemicarbazones / Q000737:chemistry*
chemical_list: D001391:Azo Compounds; D004136:Dinitrobenzenes; D010851:Picrates; D011522:Protons; D011725:Pyridines; D012545:Schiff Bases; D013882:Thiosemicarbazones; C512188:azomethine; C005858:picric acid; C017906:3-dinitrobenzene
keywords: Aryl Schiff bases; CIS-HF; Picric acid; TD-DFT; Vibrational frequencies; m-Dinitrobenzene