Spectroscopic and structural study of the newly synthesizedpyrrolo[1,2-a] perimidin-10-one derivatives


KOCA İ. , BÖYÜKATA M. , Cinakli S., Oruc Y., ÜNGÖREN Ş. H.

ORGANIC COMMUNICATIONS, vol.9, no.4, pp.108-118, 2016 (Journal Indexed in ESCI) identifier

  • Publication Type: Article / Article
  • Volume: 9 Issue: 4
  • Publication Date: 2016
  • Title of Journal : ORGANIC COMMUNICATIONS
  • Page Numbers: pp.108-118

Abstract

In this study,pyrrolo[1,2-a] perimidin-10-one compounds were synthesized by the reaction of maleic anhydride with heterocyclic ketene aminals (HKAs) containing perimidine moiety. The structures of these novel compounds were confirmed by IR, H-1 NMR, C-13 NMR, UV and elemental analysis. In order to develop a more understanding of the energetic and structural properties of pyrrolo[1,2-a]perimidin-10-ones, a series of theoretical calculations were performed. Their geometries have been optimized by using Hartree-Fock and Density Functional Theory. The structures of possible conformations have been examined to predict lower-lying energy structure of the title molecule. Structural parameters and energetics, such as HOMO and LUMO energies, were analyzed comparing the structural isomers.