Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate
Reaction of phenylpiperazine and nitric acid yields the new organicinorganic hybrid material of phenylpiperazinium (C10H16N2)(NO3)2.H2O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffractio...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2012/826348 |
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| author | H. Marouani N. Raouafi S. Toumi Akriche S. S. Al-Deyab M. Rzaigui |
| author_facet | H. Marouani N. Raouafi S. Toumi Akriche S. S. Al-Deyab M. Rzaigui |
| author_sort | H. Marouani |
| collection | DOAJ |
| description | Reaction of phenylpiperazine and nitric acid yields the new organicinorganic hybrid material of phenylpiperazinium (C10H16N2)(NO3)2.H2O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffraction analysis was employed for the structural characterization. Computational methods were exploited for ground state structure determination and HOMO-LUMO calculations were determined. Detailed studies on ground state structure determinations as well as Electrostatic Potential Surface maps have been estimated by applying second-order Møller- Plesset (MP2) perturbation theory. |
| format | Article |
| id | doaj-art-cd5dcc18f29147a7a0b9da7ff2b03801 |
| institution | DOAJ |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-cd5dcc18f29147a7a0b9da7ff2b038012025-08-20T03:19:35ZengWileyE-Journal of Chemistry0973-49452090-98102012-01-019277277910.1155/2012/826348Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate MonohydrateH. Marouani0N. Raouafi1S. Toumi Akriche2S. S. Al-Deyab3M. Rzaigui4Laboratoire de Chimie des Matériaux Faculté des Sciences de Bizerte, 7021 Zarzouna, TunisiaLaboratoire de Chimie Analytique et d'Electrochimie Département de Chimie, Faculté des Sciences de Tunis, Université Tunis El-Manar Rue Béchir Salem Belkhiria, 2092 Tunis El-Manar, TunisiaLaboratoire de Chimie des Matériaux Faculté des Sciences de Bizerte, 7021 Zarzouna, TunisiaPetrochemical Research Chair, College of Science, King Saud University, Riadh, Saudi ArabiaLaboratoire de Chimie des Matériaux Faculté des Sciences de Bizerte, 7021 Zarzouna, TunisiaReaction of phenylpiperazine and nitric acid yields the new organicinorganic hybrid material of phenylpiperazinium (C10H16N2)(NO3)2.H2O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffraction analysis was employed for the structural characterization. Computational methods were exploited for ground state structure determination and HOMO-LUMO calculations were determined. Detailed studies on ground state structure determinations as well as Electrostatic Potential Surface maps have been estimated by applying second-order Møller- Plesset (MP2) perturbation theory.http://dx.doi.org/10.1155/2012/826348 |
| spellingShingle | H. Marouani N. Raouafi S. Toumi Akriche S. S. Al-Deyab M. Rzaigui Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate E-Journal of Chemistry |
| title | Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate |
| title_full | Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate |
| title_fullStr | Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate |
| title_full_unstemmed | Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate |
| title_short | Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate |
| title_sort | synthesis crystal structure and computational studies of 1 phenylpiperazin 1 4 diium nitrate monohydrate |
| url | http://dx.doi.org/10.1155/2012/826348 |
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