Tapas Manna1, Sumanta Bhattacharya. 1. Department of Chemistry, The University of Burdwan, Golapbag, Burdwan, 713 104, India.
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.
The geometric and electronic structure of tetracyanoethylene (n class="Chemical">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.