Crystal Structure and Quantum Chemical Studies of a Novel Push–Pull Enaminone: 3-Chloro-4-((4-bromophenyl)amino)pent-3-en-2-one
Rahila Huma
1, 2
,
Tariq Mahmud
1
,
Nazeran Idrees
3
,
Muhammad Jawwad Saif
4
,
Rubina Munir
1, 2
,
Nosheen Akbar
5
Publication type: Journal Article
Publication date: 2019-05-20
scimago Q3
wos Q4
SJR: 0.209
CiteScore: 2.0
Impact factor: 0.6
ISSN: 10741542, 15728854
General Chemistry
Condensed Matter Physics
Abstract
Reaction of 3-chloro-2,4-pentanedione with p-bromoaniline yields enaminone, 3-chloro-4-((4-bromophenyl)amino)pent-3-en-2-one. The structure of synthesized enaminone was identified by IR spectroscopy, proton NMR spectroscopy and single crystal X-ray crystallography. The enaminone was crystallized in monoclinic system with space group P21/c with cell coordinates a = 6.5123(4) Å, b = 12.1367(8) Å, c = 14.8002(9) Å, α = 90°, β = 93.512(2)°, γ = 90°, V = 1167.58(13) Å3, and Z = 4. Crystallographic analysis revealed that nitrogen and bromine atoms are in plane with aromatic ring. The aminopent-3-en-2-one chain forms a second plane and the angle between the two planes is observed to be 58.48°. Theoretical quantum chemical calculations have been performed on the studied enaminone using three different functionals—APFD, B3LYP & M06-2X. The geometric parameters of the optimized structure are in good agreement with experimental data obtained from X-ray structure.
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Huma R. et al. Crystal Structure and Quantum Chemical Studies of a Novel Push–Pull Enaminone: 3-Chloro-4-((4-bromophenyl)amino)pent-3-en-2-one // Journal of Chemical Crystallography. 2019. Vol. 50. No. 3. pp. 187-197.
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Huma R., Mahmud T., Idrees N., Saif M. J., Munir R., Akbar N. Crystal Structure and Quantum Chemical Studies of a Novel Push–Pull Enaminone: 3-Chloro-4-((4-bromophenyl)amino)pent-3-en-2-one // Journal of Chemical Crystallography. 2019. Vol. 50. No. 3. pp. 187-197.
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TY - JOUR
DO - 10.1007/s10870-019-00786-5
UR - https://doi.org/10.1007/s10870-019-00786-5
TI - Crystal Structure and Quantum Chemical Studies of a Novel Push–Pull Enaminone: 3-Chloro-4-((4-bromophenyl)amino)pent-3-en-2-one
T2 - Journal of Chemical Crystallography
AU - Huma, Rahila
AU - Mahmud, Tariq
AU - Idrees, Nazeran
AU - Saif, Muhammad Jawwad
AU - Munir, Rubina
AU - Akbar, Nosheen
PY - 2019
DA - 2019/05/20
PB - Springer Nature
SP - 187-197
IS - 3
VL - 50
SN - 1074-1542
SN - 1572-8854
ER -
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@article{2019_Huma,
author = {Rahila Huma and Tariq Mahmud and Nazeran Idrees and Muhammad Jawwad Saif and Rubina Munir and Nosheen Akbar},
title = {Crystal Structure and Quantum Chemical Studies of a Novel Push–Pull Enaminone: 3-Chloro-4-((4-bromophenyl)amino)pent-3-en-2-one},
journal = {Journal of Chemical Crystallography},
year = {2019},
volume = {50},
publisher = {Springer Nature},
month = {may},
url = {https://doi.org/10.1007/s10870-019-00786-5},
number = {3},
pages = {187--197},
doi = {10.1007/s10870-019-00786-5}
}
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Huma, Rahila, et al. “Crystal Structure and Quantum Chemical Studies of a Novel Push–Pull Enaminone: 3-Chloro-4-((4-bromophenyl)amino)pent-3-en-2-one.” Journal of Chemical Crystallography, vol. 50, no. 3, May. 2019, pp. 187-197. https://doi.org/10.1007/s10870-019-00786-5.