Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine
In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric space group P212121, its NLO property was studied and it was found...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-04-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844021006964 |
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| author | S. Sharmila Tagore J. Swaminathan D. Manikandan S. Gomathi N. Sabarinathan M. Ramalingam V. Sethuraman |
| author_facet | S. Sharmila Tagore J. Swaminathan D. Manikandan S. Gomathi N. Sabarinathan M. Ramalingam V. Sethuraman |
| author_sort | S. Sharmila Tagore |
| collection | DOAJ |
| description | In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric space group P212121, its NLO property was studied and it was found to exhibit very good SHG activity. To explore the intermolecular interactions the generated Hirshfeld surface has been investigated along with 2D-fingerprint plots. The experimental electronic and NMR spectra taken in the UV-visible and radio frequency regions respectively for HPA have been corroborated in correlation with theoretical predictions at Density Function Theory using 6-311++g (d, p) basis set. The experimental XRD geometrical parameters, chemical shifts of 13C and 1H and λmax values of HPA fit satisfactorily with the corresponding theoretically obtained numerical values as well as the stimulated spectrograms with the experimental ones. Further to explore the electronic structure, the MESP surface has been generated and investigated. The thermodynamic, kinetic and chemical reactivity features have been explored by means of frontier molecular orbitals of HPA. |
| first_indexed | 2024-12-21T22:37:07Z |
| format | Article |
| id | doaj.art-83fb1afe7d314cc59665423820b22a43 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-21T22:37:07Z |
| publishDate | 2021-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-83fb1afe7d314cc59665423820b22a432022-12-21T18:47:57ZengElsevierHeliyon2405-84402021-04-0174e06593Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenineS. Sharmila Tagore0J. Swaminathan1D. Manikandan2S. Gomathi3N. Sabarinathan4M. Ramalingam5V. Sethuraman6Department of Chemistry, M.R. Govt. Arts College, Mannargudi, Tamilnadu, IndiaDepartment of Chemistry, A.V.C. College of Engineering, Mayiladuthurai, Tamilnadu, IndiaDepartment of Chemistry, Periyar Maniammai Institute of Science and Technology, Vallam, Thanjavur, Tamilnadu, IndiaDepartment of Chemistry, Periyar Maniammai Institute of Science and Technology, Vallam, Thanjavur, Tamilnadu, IndiaDepartment of Chemistry, Presidency College, Chennai, Tamilnadu, IndiaDepartment of Chemistry, Bon Secours College for Women, Thanjavur, Tamilnadu, IndiaDepartment of Chemistry, Periyar Maniammai Institute of Science and Technology, Vallam, Thanjavur, Tamilnadu, India; Corresponding author.In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric space group P212121, its NLO property was studied and it was found to exhibit very good SHG activity. To explore the intermolecular interactions the generated Hirshfeld surface has been investigated along with 2D-fingerprint plots. The experimental electronic and NMR spectra taken in the UV-visible and radio frequency regions respectively for HPA have been corroborated in correlation with theoretical predictions at Density Function Theory using 6-311++g (d, p) basis set. The experimental XRD geometrical parameters, chemical shifts of 13C and 1H and λmax values of HPA fit satisfactorily with the corresponding theoretically obtained numerical values as well as the stimulated spectrograms with the experimental ones. Further to explore the electronic structure, the MESP surface has been generated and investigated. The thermodynamic, kinetic and chemical reactivity features have been explored by means of frontier molecular orbitals of HPA.http://www.sciencedirect.com/science/article/pii/S2405844021006964Structural analysisHirshfeld surface analysisNMRUV(R)-9-(2-hydroxy propyl)adenine |
| spellingShingle | S. Sharmila Tagore J. Swaminathan D. Manikandan S. Gomathi N. Sabarinathan M. Ramalingam V. Sethuraman Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine Heliyon Structural analysis Hirshfeld surface analysis NMR UV (R)-9-(2-hydroxy propyl)adenine |
| title | Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine |
| title_full | Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine |
| title_fullStr | Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine |
| title_full_unstemmed | Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine |
| title_short | Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine |
| title_sort | crystallographic investigation hirshfeld surface analysis nlo characterization and experimental spectral uv and nmr studies with dft probe on r 9 2 hydroxy propyl adenine |
| topic | Structural analysis Hirshfeld surface analysis NMR UV (R)-9-(2-hydroxy propyl)adenine |
| url | http://www.sciencedirect.com/science/article/pii/S2405844021006964 |
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