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On the Structures of 2-Azapentadienyllithium Compounds
Wolf, Gerhard,Wuerthwein, Ernst-Ulrich
, p. 655 - 663 (2007/10/02)
2-Azapentadienyllithium compounds 3 - 10 are easily acessible by deprotonation of N-allylimines 1, 2 with lithium diisopropylamide.Their structures in THF solution at various temperatures are studied by means of 1H- and 13C NMR spectroscopy. 1-Phenyl-substituted 2-aza-pentadienyllithium derivatives adopt all-trans W conformations, whereas 1-alkyl-substituted 2-azapentadienyllithium compounds show s-cis conformations (sickle shapes). 13C shifts of the 2-azapentadienyl carbon atoms are discussed in terms of HOMO coefficients.The experimental structural results are compared with theoretical data obtained by MNDO and ab initio calculations for the corresponding anions.MNDO results are also given for monomeric 2-azapentadienyllithium conformers 13, 14.
