Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether

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