Synthesis, characterization, structure, ab initio and DFT calculations of 2-amino-N-(3-phenylprop-2-enylidene)aniline

Aliakbar Dehno Khalaji; Hossein Mighani; Kazuma Gotoh; Hiroyuki Ishida

doi:10.1007/s10870-011-0062-2

Synthesis, characterization, structure, ab initio and DFT calculations of 2-amino-N-(3-phenylprop-2-enylidene)aniline

Aliakbar Dehno Khalaji, Hossein Mighani, Kazuma Gotoh, Hiroyuki Ishida

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

New Schiff base compound 2-amino-N-(3-phenylprop-2-enylidene)aniline, 1, was prepared by condensation of cinnamaldehyde with o-phenylenediamine and characterized by elemental analyses, UV-Vis and FT-IR spectroscopy. The crystal structure of 1 was determined by X-ray crystallography from single-crystal data and displays a trans configuration about the C=N double bond. In the crystal structure of 1, the molecule is located on an inversion center, so that it is disordered around the center of central C-C bond. The results from both the experimental and theoretical calculations are compared in this paper.

Original language	English
Pages (from-to)	1154-1157
Number of pages	4
Journal	Journal of Chemical Crystallography
Volume	41
Issue number	8
DOIs	https://doi.org/10.1007/s10870-011-0062-2
Publication status	Published - Aug 2011

Keywords

Crystallography
Disordered
Schiff base
Spectroscopy

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics

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10.1007/s10870-011-0062-2

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title = "Synthesis, characterization, structure, ab initio and DFT calculations of 2-amino-N-(3-phenylprop-2-enylidene)aniline",

abstract = "New Schiff base compound 2-amino-N-(3-phenylprop-2-enylidene)aniline, 1, was prepared by condensation of cinnamaldehyde with o-phenylenediamine and characterized by elemental analyses, UV-Vis and FT-IR spectroscopy. The crystal structure of 1 was determined by X-ray crystallography from single-crystal data and displays a trans configuration about the C=N double bond. In the crystal structure of 1, the molecule is located on an inversion center, so that it is disordered around the center of central C-C bond. The results from both the experimental and theoretical calculations are compared in this paper.",

keywords = "Crystallography, Disordered, Schiff base, Spectroscopy",

author = "Khalaji, {Aliakbar Dehno} and Hossein Mighani and Kazuma Gotoh and Hiroyuki Ishida",

note = "Funding Information: Acknowledgments We acknowledge Golestan University (GU) for partial support of this work and Okayama University (OU) for X-ray analysis. Copyright: Copyright 2011 Elsevier B.V., All rights reserved.",

year = "2011",

month = aug,

doi = "10.1007/s10870-011-0062-2",

language = "English",

volume = "41",

pages = "1154--1157",

journal = "Journal of Crystallographic and Spectroscopic Research",

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T1 - Synthesis, characterization, structure, ab initio and DFT calculations of 2-amino-N-(3-phenylprop-2-enylidene)aniline

AU - Khalaji, Aliakbar Dehno

AU - Mighani, Hossein

AU - Gotoh, Kazuma

AU - Ishida, Hiroyuki

N1 - Funding Information: Acknowledgments We acknowledge Golestan University (GU) for partial support of this work and Okayama University (OU) for X-ray analysis. Copyright: Copyright 2011 Elsevier B.V., All rights reserved.

PY - 2011/8

Y1 - 2011/8

N2 - New Schiff base compound 2-amino-N-(3-phenylprop-2-enylidene)aniline, 1, was prepared by condensation of cinnamaldehyde with o-phenylenediamine and characterized by elemental analyses, UV-Vis and FT-IR spectroscopy. The crystal structure of 1 was determined by X-ray crystallography from single-crystal data and displays a trans configuration about the C=N double bond. In the crystal structure of 1, the molecule is located on an inversion center, so that it is disordered around the center of central C-C bond. The results from both the experimental and theoretical calculations are compared in this paper.

AB - New Schiff base compound 2-amino-N-(3-phenylprop-2-enylidene)aniline, 1, was prepared by condensation of cinnamaldehyde with o-phenylenediamine and characterized by elemental analyses, UV-Vis and FT-IR spectroscopy. The crystal structure of 1 was determined by X-ray crystallography from single-crystal data and displays a trans configuration about the C=N double bond. In the crystal structure of 1, the molecule is located on an inversion center, so that it is disordered around the center of central C-C bond. The results from both the experimental and theoretical calculations are compared in this paper.

KW - Crystallography

KW - Disordered

KW - Schiff base

KW - Spectroscopy

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SP - 1154

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JO - Journal of Crystallographic and Spectroscopic Research

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Synthesis, characterization, structure, ab initio and DFT calculations of 2-amino-N-(3-phenylprop-2-enylidene)aniline

Abstract

Keywords

ASJC Scopus subject areas

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