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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Manna T,Bhattacharya Sdoi
10.1007/s00894-008-0443-4subject
Has Abstractpub_date
2009-08-01 00:00:00pages
885-95issue
8eissn
1610-2940issn
0948-5023journal_volume
15pub_type
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