Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones
The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported. A structural comparative study between the two chalcones was performed and some effects on th...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2018-10-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989018012641 |
| _version_ | 1819280385382547456 |
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| author | Dian Alwani Zainuri Ibrahim Abdul Razak Suhana Arshad |
| author_facet | Dian Alwani Zainuri Ibrahim Abdul Razak Suhana Arshad |
| author_sort | Dian Alwani Zainuri |
| collection | DOAJ |
| description | The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported. A structural comparative study between the two chalcones was performed and some effects on the geometrical parameters, such as planarity and dihedral angles, are described. The molecular geometry was determined by single-crystal X-ray diffraction, and density functional theory (DFT) at B3LYP with the 6–311++G(d,p) basis set was applied to optimize the ground-state geometry. In addition, intermolecular interactions responsible for the crystal packing were analysed. The electronic properties, such as excitation energies and HOMO–LUMO energies were calculated by time-dependent density functional theory (TD–DFT) and the results complement the experimental findings. The molecular electrostatic potential (MEP) was also investigated at the same level of theory in order to identify and quantify the possible reactive sites. |
| first_indexed | 2024-12-24T00:42:57Z |
| format | Article |
| id | doaj.art-255a5503862b4590972751f09707a3f4 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-24T00:42:57Z |
| publishDate | 2018-10-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-255a5503862b4590972751f09707a3f42022-12-21T17:23:53ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902018-10-0174101427143210.1107/S2056989018012641xu5939Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalconesDian Alwani Zainuri0Ibrahim Abdul Razak1Suhana Arshad2X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, MalaysiaX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, MalaysiaX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, MalaysiaThe structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported. A structural comparative study between the two chalcones was performed and some effects on the geometrical parameters, such as planarity and dihedral angles, are described. The molecular geometry was determined by single-crystal X-ray diffraction, and density functional theory (DFT) at B3LYP with the 6–311++G(d,p) basis set was applied to optimize the ground-state geometry. In addition, intermolecular interactions responsible for the crystal packing were analysed. The electronic properties, such as excitation energies and HOMO–LUMO energies were calculated by time-dependent density functional theory (TD–DFT) and the results complement the experimental findings. The molecular electrostatic potential (MEP) was also investigated at the same level of theory in order to identify and quantify the possible reactive sites.http://scripts.iucr.org/cgi-bin/paper?S2056989018012641chalconecrystal structureDFTmolecular electrostatic potential |
| spellingShingle | Dian Alwani Zainuri Ibrahim Abdul Razak Suhana Arshad Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones Acta Crystallographica Section E: Crystallographic Communications chalcone crystal structure DFT molecular electrostatic potential |
| title | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| title_full | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| title_fullStr | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| title_full_unstemmed | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| title_short | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| title_sort | crystal structure spectroscopic characterization and dft study of two new linear fused ring chalcones |
| topic | chalcone crystal structure DFT molecular electrostatic potential |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989018012641 |
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