Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether

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) Å, b = 10.7677(11) Å, c = 12.7779(11) Å, β = 99.806(8)°, Z = 2, sp. gr. P2₁. The crystal structure is stabilized by C–H···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.