3D energy frameworks of dimethylbenzophenone tetramorphs
The tetramorphth crystals of 4,4–dimethylbenzophenone (D) were obtained using slow-evaporation crystallization method and the structure is elucidated using single crystal X-ray diffraction technique. D crystallizes in the orthorhombic crystal system (space group Pbca) with cell parameters a = 14.698...
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| Format: | Article |
| Language: | English |
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Elsevier
2019-02-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844018362984 |
| _version_ | 1828776409825280000 |
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| author | S. Madan Kumar |
| author_facet | S. Madan Kumar |
| author_sort | S. Madan Kumar |
| collection | DOAJ |
| description | The tetramorphth crystals of 4,4–dimethylbenzophenone (D) were obtained using slow-evaporation crystallization method and the structure is elucidated using single crystal X-ray diffraction technique. D crystallizes in the orthorhombic crystal system (space group Pbca) with cell parameters a = 14.6986 (11) Å, b = 6.1323 (4) Å, c = 26.2730 (18) Å, V = 2368.2 (3) Å3 and Z = 8. In the crystal structure, intermolecular interaction of the type C---H...π stabilizes the crystal packing. This polymorph is the fourth candidate of its kind and second candidate in the orthorhombic crystal system. The structural comparisons and crystal packing of tetramorphs (A, B, C and D) are analyzed using molecular structures, Hirshfeld surfaces, enrichment ratios (E) and energy frameworks. The conformational differences are observed in all the tetramorphs and the intercontacts H⋯H and C⋯H contributes around 85 % to the Hirshfeld surfaces. The E ratio provides evidence of H⋯H, C⋯H and O⋯H intercontacts having high propensity to form contacts in the crystal packing. The average energy (dimer formation) for each polymorph is calculated from energy framework analysis. The systematic comparison of crystal packing in tetramorphs through 3D-topology is visualized. In the energy-frameworks of the crystal packing, dispersion energy dominates over the electrostatic energy. Overall, the molecular packings of the four polymorphic structures are different. |
| first_indexed | 2024-12-11T15:57:59Z |
| format | Article |
| id | doaj.art-da3fdcfc1291477daa54ba386cdaa6bb |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-11T15:57:59Z |
| publishDate | 2019-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-da3fdcfc1291477daa54ba386cdaa6bb2022-12-22T00:59:22ZengElsevierHeliyon2405-84402019-02-0152e012093D energy frameworks of dimethylbenzophenone tetramorphsS. Madan Kumar0Corresponding author.; DST-PURSE Lab, Mangalore University, IndiaThe tetramorphth crystals of 4,4–dimethylbenzophenone (D) were obtained using slow-evaporation crystallization method and the structure is elucidated using single crystal X-ray diffraction technique. D crystallizes in the orthorhombic crystal system (space group Pbca) with cell parameters a = 14.6986 (11) Å, b = 6.1323 (4) Å, c = 26.2730 (18) Å, V = 2368.2 (3) Å3 and Z = 8. In the crystal structure, intermolecular interaction of the type C---H...π stabilizes the crystal packing. This polymorph is the fourth candidate of its kind and second candidate in the orthorhombic crystal system. The structural comparisons and crystal packing of tetramorphs (A, B, C and D) are analyzed using molecular structures, Hirshfeld surfaces, enrichment ratios (E) and energy frameworks. The conformational differences are observed in all the tetramorphs and the intercontacts H⋯H and C⋯H contributes around 85 % to the Hirshfeld surfaces. The E ratio provides evidence of H⋯H, C⋯H and O⋯H intercontacts having high propensity to form contacts in the crystal packing. The average energy (dimer formation) for each polymorph is calculated from energy framework analysis. The systematic comparison of crystal packing in tetramorphs through 3D-topology is visualized. In the energy-frameworks of the crystal packing, dispersion energy dominates over the electrostatic energy. Overall, the molecular packings of the four polymorphic structures are different.http://www.sciencedirect.com/science/article/pii/S2405844018362984Condensed matter physics |
| spellingShingle | S. Madan Kumar 3D energy frameworks of dimethylbenzophenone tetramorphs Heliyon Condensed matter physics |
| title | 3D energy frameworks of dimethylbenzophenone tetramorphs |
| title_full | 3D energy frameworks of dimethylbenzophenone tetramorphs |
| title_fullStr | 3D energy frameworks of dimethylbenzophenone tetramorphs |
| title_full_unstemmed | 3D energy frameworks of dimethylbenzophenone tetramorphs |
| title_short | 3D energy frameworks of dimethylbenzophenone tetramorphs |
| title_sort | 3d energy frameworks of dimethylbenzophenone tetramorphs |
| topic | Condensed matter physics |
| url | http://www.sciencedirect.com/science/article/pii/S2405844018362984 |
| work_keys_str_mv | AT smadankumar 3denergyframeworksofdimethylbenzophenonetetramorphs |