title: TCNE-aniline charge transfer complex: ab initio and TDDFT investigations in gas phase.
abstract: The geometric and electronic structure of tetracyanoethylene (TCNE)-aniline (donor-acceptor type) complex has been investigated in gas phase using ab initio and time dependent density functional theory calculations. Both the above calculations predict a composed structure for the complex, in which the interacting site is a C[triple bond]N and C=C bond center in the TCNE and, -NH(2) and pi-electrons of aniline. The N atom of aniline is oriented toward the TCNE molecule. The charge transfer transition energy, estimated by calculating the ground-to-excited state transition electric dipole moments of the complex, agree well with the reported experimental value in chloroform medium.
authors.affiliation: Department of Chemistry, The University of Burdwan, Golapbag, Burdwan, 713 104, India.
authors.forename: Tapas
authors.initials: T
authors.lastname: Manna
authors.forename: Sumanta
authors.initials: S
authors.lastname: Bhattacharya
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D003198:Computer Simulation; D004579:Electron Transport; D005030:Ethylenes / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D007700:Kinetics; D008958:Models, Molecular; D015394:Molecular Structure; D009570:Nitriles / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000814:Aniline Compounds; D005030:Ethylenes; D005740:Gases; D009570:Nitriles; C003393:tetracyanoethylene; C023650:aniline