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Title: Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether

Abstract

Molecular and crystal structure of 2-cyanophenyl phenacyl ether, C{sub 15}H{sub 11}O{sub 2}N, 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. P2{sub 1}. 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.

Authors:
 [1];  [2];  [1]
  1. Adıyaman University, Department of Chemistry (Turkey)
  2. Dokuz Eylül University, Department of Physics (Turkey)
Publication Date:
OSTI Identifier:
22758296
Resource Type:
Journal Article
Journal Name:
Crystallography Reports
Additional Journal Information:
Journal Volume: 62; Journal Issue: 7; Other Information: Copyright (c) 2017 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7745
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; ELECTRONS; ETHERS; INTERACTIONS; MOLECULES; MONOCLINIC LATTICES; MONOCRYSTALS; SYNTHESIS; X-RAY DIFFRACTION

Citation Formats

Barim, E., Sevinçek, R., E-mail: resul.sevincek@deu.edu.tr, and Kırılmış, C. Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether. United States: N. p., 2017. Web. doi:10.1134/S1063774517070057.
Barim, E., Sevinçek, R., E-mail: resul.sevincek@deu.edu.tr, & Kırılmış, C. Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether. United States. doi:10.1134/S1063774517070057.
Barim, E., Sevinçek, R., E-mail: resul.sevincek@deu.edu.tr, and Kırılmış, C. Fri . "Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether". United States. doi:10.1134/S1063774517070057.
@article{osti_22758296,
title = {Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether},
author = {Barim, E. and Sevinçek, R., E-mail: resul.sevincek@deu.edu.tr and Kırılmış, C.},
abstractNote = {Molecular and crystal structure of 2-cyanophenyl phenacyl ether, C{sub 15}H{sub 11}O{sub 2}N, 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. P2{sub 1}. 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.},
doi = {10.1134/S1063774517070057},
journal = {Crystallography Reports},
issn = {1063-7745},
number = 7,
volume = 62,
place = {United States},
year = {2017},
month = {12}
}