Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one

The title compounds, C(24)H(18)O(2) and C(24)H(17)FO(2), were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak inter­molecular C—H⋯O, C—H⋯π and π–π hydrogen-bonding inter­actions help to stabilize the crystal structures of both compounds. The g...

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Autores principales: Zainuri, Dian Alwani, Razak, Ibrahim Abdul, Arshad, Suhana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072983/
https://www.ncbi.nlm.nih.gov/pubmed/30116568
http://dx.doi.org/10.1107/S205698901800974X
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author Zainuri, Dian Alwani
Razak, Ibrahim Abdul
Arshad, Suhana
author_facet Zainuri, Dian Alwani
Razak, Ibrahim Abdul
Arshad, Suhana
author_sort Zainuri, Dian Alwani
collection PubMed
description The title compounds, C(24)H(18)O(2) and C(24)H(17)FO(2), were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak inter­molecular C—H⋯O, C—H⋯π and π–π hydrogen-bonding inter­actions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the mol­ecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6–311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these mol­ecular systems.
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spelling pubmed-60729832018-08-16 Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one Zainuri, Dian Alwani Razak, Ibrahim Abdul Arshad, Suhana Acta Crystallogr E Crystallogr Commun Research Communications The title compounds, C(24)H(18)O(2) and C(24)H(17)FO(2), were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak inter­molecular C—H⋯O, C—H⋯π and π–π hydrogen-bonding inter­actions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the mol­ecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6–311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these mol­ecular systems. International Union of Crystallography 2018-07-13 /pmc/articles/PMC6072983/ /pubmed/30116568 http://dx.doi.org/10.1107/S205698901800974X Text en © Zainuri et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Zainuri, Dian Alwani
Razak, Ibrahim Abdul
Arshad, Suhana
Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
title Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
title_full Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
title_fullStr Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
title_full_unstemmed Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
title_short Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
title_sort mol­ecular structure, dft studies and uv–vis absorption of two new linear fused ring chalcones: (e)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (e)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072983/
https://www.ncbi.nlm.nih.gov/pubmed/30116568
http://dx.doi.org/10.1107/S205698901800974X
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