Synthesis and structural characterization of s-triazine derivatives and their photophysical properties
In the current work, crystals of four s-triazine analogues were examined by single X-ray diffraction study. Intermolecular N7—H7…O3 hydrogen bonding patterns in 1 form chain-like supramolecular structures that extends along the crystallographic b axis. These chains are further linked by intermolecul...
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2025-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006623 |
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| author | Hessa H. Al-Rasheed Sizwe J. Zamisa Ihab Shawish Assem Barakat Ayman El-Faham Beatriz G. de la Torre Fernando Albericio Anamika Sharma |
| author_facet | Hessa H. Al-Rasheed Sizwe J. Zamisa Ihab Shawish Assem Barakat Ayman El-Faham Beatriz G. de la Torre Fernando Albericio Anamika Sharma |
| author_sort | Hessa H. Al-Rasheed |
| collection | DOAJ |
| description | In the current work, crystals of four s-triazine analogues were examined by single X-ray diffraction study. Intermolecular N7—H7…O3 hydrogen bonding patterns in 1 form chain-like supramolecular structures that extends along the crystallographic b axis. These chains are further linked by intermolecular πring2… πring3 interactions that propagate diagonally with respect to the crystallographic ab plane; thus, forming a two-dimensional supramolecular structure. In 2 and 3, intermolecular N—H…O were observed between the H7 atom of the amine group and O4 atom of the methanol molecule. In 4, the same intramolecular C—H…N hydrogen bonds mentioned in 2 and 3 were found. Hirshfeld surface explained the O…H and N…H contacts contributing towards hydrogen bonding. The dihedral angles showed slight deviation, and this was related to the natural atomic charges present on the atoms in the molecule. Band gap was found to be lowest in case of 2 (3.95 eV) and highest in case of 1 (4.57 eV) depicting its highest and lowest reactivity, respectively. UV–vis and fluorescence reveal largest Stokes shift in case of 2 and lowest in case of 4. |
| format | Article |
| id | doaj-art-8c17254f4c514ff797cc7e8d7c8d7fe1 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-8c17254f4c514ff797cc7e8d7c8d7fe12025-01-29T05:00:43ZengElsevierResults in Chemistry2211-71562025-01-0113101966Synthesis and structural characterization of s-triazine derivatives and their photophysical propertiesHessa H. Al-Rasheed0Sizwe J. Zamisa1Ihab Shawish2Assem Barakat3Ayman El-Faham4Beatriz G. de la Torre5Fernando Albericio6Anamika Sharma7Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaSchool of Chemistry and Physics, University of KwaZulu-Natal, Private Bag X54001, Durban, 4000, South AfricaDepartment of Maths and Sciences, College of Humanities and Sciences, Prince Sultan University, P.O. Box 66833, Riyadh 11586, Saudi ArabiaDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Basic Medical Sciences, College of Medicine, Dar Al Uloom University, P. O. Box 45142 Riyadh 11512, Saudi Arabia; Corresponding authors.Peptide Science Laboratory, School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4001, South Africa; KwaZulu-Natal Research Innovation and Sequencing Platform (KRISP), School of Laboratory Medicine and Medical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban 4041, South AfricaPeptide Science Laboratory, School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4001, South Africa; CIBER-BBN (Networking Centre on Bioengineering, Biomaterials and Nanomedicine) and Department of Organic Chemistry, University of Barcelona, 08028 Barcelona, SpainPeptide Science Laboratory, School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4001, South Africa; Corresponding authors.In the current work, crystals of four s-triazine analogues were examined by single X-ray diffraction study. Intermolecular N7—H7…O3 hydrogen bonding patterns in 1 form chain-like supramolecular structures that extends along the crystallographic b axis. These chains are further linked by intermolecular πring2… πring3 interactions that propagate diagonally with respect to the crystallographic ab plane; thus, forming a two-dimensional supramolecular structure. In 2 and 3, intermolecular N—H…O were observed between the H7 atom of the amine group and O4 atom of the methanol molecule. In 4, the same intramolecular C—H…N hydrogen bonds mentioned in 2 and 3 were found. Hirshfeld surface explained the O…H and N…H contacts contributing towards hydrogen bonding. The dihedral angles showed slight deviation, and this was related to the natural atomic charges present on the atoms in the molecule. Band gap was found to be lowest in case of 2 (3.95 eV) and highest in case of 1 (4.57 eV) depicting its highest and lowest reactivity, respectively. UV–vis and fluorescence reveal largest Stokes shift in case of 2 and lowest in case of 4.http://www.sciencedirect.com/science/article/pii/S2211715624006623CrystalsDensity Functional TheoryHirshfeld Surface AnalysisAbsorption spectraEmission Spectra |
| spellingShingle | Hessa H. Al-Rasheed Sizwe J. Zamisa Ihab Shawish Assem Barakat Ayman El-Faham Beatriz G. de la Torre Fernando Albericio Anamika Sharma Synthesis and structural characterization of s-triazine derivatives and their photophysical properties Results in Chemistry Crystals Density Functional Theory Hirshfeld Surface Analysis Absorption spectra Emission Spectra |
| title | Synthesis and structural characterization of s-triazine derivatives and their photophysical properties |
| title_full | Synthesis and structural characterization of s-triazine derivatives and their photophysical properties |
| title_fullStr | Synthesis and structural characterization of s-triazine derivatives and their photophysical properties |
| title_full_unstemmed | Synthesis and structural characterization of s-triazine derivatives and their photophysical properties |
| title_short | Synthesis and structural characterization of s-triazine derivatives and their photophysical properties |
| title_sort | synthesis and structural characterization of s triazine derivatives and their photophysical properties |
| topic | Crystals Density Functional Theory Hirshfeld Surface Analysis Absorption spectra Emission Spectra |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006623 |
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