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Title: (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

Abstract

The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.

Authors:
;  [1];  [2];  [3]
  1. Sinop University, Faculty of Education (Turkey)
  2. Pamukkale University, Chemistry Program (Turkey)
  3. Ondokuz Mayis University, Faculty of Arts and Sciences (Turkey)
Publication Date:
OSTI Identifier:
22054043
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 55; Journal Issue: 7; Other Information: Copyright (c) 2010 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; INFRARED SPECTRA; INTERACTIONS; MOLECULAR STRUCTURE; PHENOLS; VAN DER WAALS FORCES; X RADIATION; X-RAY DIFFRACTION

Citation Formats

Kosar, B., E-mail: bkosar@omu.edu.tr, Albayrak, C., Odabasoglu, M., and Bueyuekguengoer, O.. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures. United States: N. p., 2010. Web. doi:10.1134/S1063774510070187.
Kosar, B., E-mail: bkosar@omu.edu.tr, Albayrak, C., Odabasoglu, M., & Bueyuekguengoer, O.. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures. United States. doi:10.1134/S1063774510070187.
Kosar, B., E-mail: bkosar@omu.edu.tr, Albayrak, C., Odabasoglu, M., and Bueyuekguengoer, O.. Wed . "(E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures". United States. doi:10.1134/S1063774510070187.
@article{osti_22054043,
title = {(E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures},
author = {Kosar, B., E-mail: bkosar@omu.edu.tr and Albayrak, C. and Odabasoglu, M. and Bueyuekguengoer, O.},
abstractNote = {The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.},
doi = {10.1134/S1063774510070187},
journal = {Crystallography Reports},
number = 7,
volume = 55,
place = {United States},
year = {Wed Dec 15 00:00:00 EST 2010},
month = {Wed Dec 15 00:00:00 EST 2010}
}