Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether

Barim E., Sevincek R., Kirilmis C.

CRYSTALLOGRAPHY REPORTS, vol.62, no.7, pp.1118-1121, 2017 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 62 Issue: 7
  • Publication Date: 2017
  • Doi Number: 10.1134/s1063774517070057
  • Journal Name: CRYSTALLOGRAPHY REPORTS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1118-1121
  • Dokuz Eylül University Affiliated: Yes

Abstract

Molecular and crystal structure of 2-cyanophenyl phenacyl ether, C15H11O2N, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 4.4334(4) angstrom, b = 10.7677(11) angstrom, c = 12.7779(11) angstrom, beta = 99.806(8)degrees , Z = 2, sp. gr. P2(1). The crystal structure is stabilized by C-H center dot center dot center dot O inter-molecular interactions. In order to clarify the electron delocalization on the whole molecule and determine the active sites of the title compound, DFT calculations and NBO analysis were performed.