caa a22 4500 469071982 CHVBK 20180323132924.0 cr unu---uuuuu 170328e19920201xx s 000 0 eng 10.1007/BF00671975 doi (NATIONALLICENCE)springer-10.1007/BF00671975 The electronic structure and conformation of dimethylaminobenzonitrile [Elektronische Daten] [Sherif Kafafi, John LaFemina, Gregory Schenter] Ab initio molecular orbital (MO) computations on the closed shell singlet ground state ofN, N-dimethylaminobenzonitrile (DMABN) are reported. Fully optimized structures of several conformers of DMABN were calculated at the HF/6-31G level of theory. Our results indicate that for each of these conformations the minimum energy structure has a trigonal (sp2 hybridized] amino nitrogen. The most stable DMABN conformer was found to be planar with its methyl groups eclipsed. The Koopmans ionization potentials and dipole moments of the various ground state conformers are compared. The implications for dynamical models of twisted-intramolecular charge transfer (TICT) are discussed. Moreover, the use of qualitative MO theory arguments provides an interpretation of the computational results in a simple orbital interaction framework. Plenum Publishing Corporation, 1992 Kafafi Sherif Division of Environmental Chemistry, The Johns Hopkins University, 615 North Wolfe Street, 21205, Baltimore, MD, USA aut LaFemina John Molecular Science Research Center, Battelle Pacific Northwest Laboratory, P.O. Box 999, 99352, Richland, WA, USA aut Schenter Gregory Molecular Science Research Center, Battelle Pacific Northwest Laboratory, P.O. Box 999, 99352, Richland, WA, USA aut Structural Chemistry Kluwer Academic Publishers 3/1(1992-02-01), 9-14 1040-0400 3:1<9 1992 3 11224 https://doi.org/10.1007/BF00671975 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00671975 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kafafi Sherif Division of Environmental Chemistry, The Johns Hopkins University, 615 North Wolfe Street, 21205, Baltimore, MD, USA aut NATIONALLICENCE 700 1- LaFemina John Molecular Science Research Center, Battelle Pacific Northwest Laboratory, P.O. Box 999, 99352, Richland, WA, USA aut NATIONALLICENCE 700 1- Schenter Gregory Molecular Science Research Center, Battelle Pacific Northwest Laboratory, P.O. Box 999, 99352, Richland, WA, USA aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/1(1992-02-01), 9-14 1040-0400 3:1<9 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer