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

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