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Title: Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations

Abstract

The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P1; Z = 2; the unit cell parameters a = 8.4747(7) Å, b = 8.9382(8) Å, c = 11.9913(10) Å. The title compound has two C–H···O type intramolecular hydrogen bonds, one C–H···O and one C–H···N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.

Authors:
 [1];  [2];  [3];  [4]
  1. Ondokuz Mayis University, Department of Middle Education, Education Faculty (Turkey)
  2. Karabuk University, Department of Chemistry, Faculty of Science (Turkey)
  3. Karabuk University, Department of Polymer Engineering, Faculty of Technology (Turkey)
  4. Ondokuz Mayıs University, Computer Education and Instructional Technology Department, Education Faculty (Turkey)
Publication Date:
OSTI Identifier:
22758301
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; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL METHOD; DIPOLE MOMENTS; HYDROGEN; INTERMOLECULAR FORCES; MOLECULAR STRUCTURE; X-RAY DIFFRACTION

Citation Formats

Ustabaş, Reşat, Er, Mustafa, Tahtaci, Hakan, and Çoruh, Ufuk. Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations. United States: N. p., 2017. Web. doi:10.1134/S1063774517070306.
Ustabaş, Reşat, Er, Mustafa, Tahtaci, Hakan, & Çoruh, Ufuk. Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations. United States. doi:10.1134/S1063774517070306.
Ustabaş, Reşat, Er, Mustafa, Tahtaci, Hakan, and Çoruh, Ufuk. Fri . "Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations". United States. doi:10.1134/S1063774517070306.
@article{osti_22758301,
title = {Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations},
author = {Ustabaş, Reşat and Er, Mustafa and Tahtaci, Hakan and Çoruh, Ufuk},
abstractNote = {The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P1; Z = 2; the unit cell parameters a = 8.4747(7) Å, b = 8.9382(8) Å, c = 11.9913(10) Å. The title compound has two C–H···O type intramolecular hydrogen bonds, one C–H···O and one C–H···N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.},
doi = {10.1134/S1063774517070306},
journal = {Crystallography Reports},
issn = {1063-7745},
number = 7,
volume = 62,
place = {United States},
year = {2017},
month = {12}
}