Synthesis, characterization, crystal structure and theoretical studies of new chiral Schiff base (E)-4-hydroxy[(1-phenylethyl)iminomethyl]benzyne

Synthesis, characterization, crystal structure and theoretical studies of new chiral Schiff base... New chiral Schiff-base (E)-4-hydroxy[(1-phenylethyl)iminomethyl]benzyne (1) was synthesized through the condensation of 4-hydroxybenzaldehyde and 1-phenylethylamine in methanol at ambient temperature and characterized by elemental analyses (CHN), FT-IR, and 1H NMR spectroscopy. The crystal structure of the title compound was determined from single-crystal X-ray diffraction study. The title compound crystallizes in the orthorhombic space group P212121 with unit cell parameters: a = 5.9332(2), b = 10.0198(3), c = 20.9678(6) Ǻ, V = 1246.52(7) Ǻ3, and Z = 4. The molecular geometry of the title compound has been calculated using the density functional method (B3LYP) with 6-31G basis set and compared with the experimental data. Calculated results show that density functional theory can well reproduce the structure of the title compound. In the gas phase, the two conformers (cis and trans) for the title compound were found, with the trans isomer being the most stable one. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Synthesis, characterization, crystal structure and theoretical studies of new chiral Schiff base (E)-4-hydroxy[(1-phenylethyl)iminomethyl]benzyne

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Publisher
Springer Journals
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-013-1299-5
Publisher site
See Article on Publisher Site

Abstract

New chiral Schiff-base (E)-4-hydroxy[(1-phenylethyl)iminomethyl]benzyne (1) was synthesized through the condensation of 4-hydroxybenzaldehyde and 1-phenylethylamine in methanol at ambient temperature and characterized by elemental analyses (CHN), FT-IR, and 1H NMR spectroscopy. The crystal structure of the title compound was determined from single-crystal X-ray diffraction study. The title compound crystallizes in the orthorhombic space group P212121 with unit cell parameters: a = 5.9332(2), b = 10.0198(3), c = 20.9678(6) Ǻ, V = 1246.52(7) Ǻ3, and Z = 4. The molecular geometry of the title compound has been calculated using the density functional method (B3LYP) with 6-31G basis set and compared with the experimental data. Calculated results show that density functional theory can well reproduce the structure of the title compound. In the gas phase, the two conformers (cis and trans) for the title compound were found, with the trans isomer being the most stable one.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jun 13, 2013

References

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