دورية أكاديمية
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics.
| العنوان: | Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics. |
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| المؤلفون: | Hassan AU; Department of Chemistry, University of Gujrat, Gujrat, 54400, Pakistan. hassanabrar2016@gmail.com., Sumrra SH; Department of Chemistry, University of Gujrat, Gujrat, 54400, Pakistan. sajjadchemist@uog.edu.pk., Mustafa G; Department of Chemistry, University of Gujrat, Gujrat, 54400, Pakistan., Zubair M; Department of Chemistry, University of Gujrat, Gujrat, 54400, Pakistan., Mohyuddin A; Department of Chemistry, Emerson University, Multan, Pakistan., Nkungli NK; Department of Chemistry, Faculty of Science, The University of Bamenda, Bambili-Bamenda, Cameroon., Imran M; Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, Saudi Arabia.; Department of chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia. |
| المصدر: | Journal of molecular modeling [J Mol Model] 2023 Feb 24; Vol. 29 (3), pp. 74. Date of Electronic Publication: 2023 Feb 24. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: | Original Publication: Berlin : Springer, c1996- |
| مستخلص: | Context: In this study, new visible light harvesting dyes (MBR1-MBR5) have been designed as efficient materials with silyl based anchoring abilities on semiconducting units for future dye-solar cells applications. Their unique molecular structures of novel D-π-A Methods: The Coulomb-attenuating Becke, 3-parameter, Lee-Yang-Parr (CAM-B3LYP) functional, which had a hybrid and long-range correlation with 6-31G + (d,p), generated a [Formula: see text] (683 nm) that was very comparable to its experimental value (672 nm). The energies of highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and their HOMO-LUMO energy gaps (HLG) were calculated. Their ionization potentials (IP) varied from 5.616 to 8.320 eV, demonstrating their good electron donating trend. The [Formula: see text] values of dyes displayed a significant red shift from MBR (682 nm) value with range 565-807 nm except MBR1 which was slightly blue shifted. The dye MBR4, which had the smallest HLG (0.23 eV) had the greatest second order nonlinear optical (NLO) response of 144,234 Debye-Angstrom -1 . The DFT calculated results provided insight into the creation of new silyl anchoring groups for future DSSCs material designs with increased stability and effectiveness. The goal of the current study is to forecast the development of novel NLO materials with a D-π-A (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.) |
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| فهرسة مساهمة: | Keywords: ; Anchoring groups; DFT; FMOs; NLO |
| تواريخ الأحداث: | Date Created: 20230224 Date Completed: 20230227 Latest Revision: 20230227 |
| رمز التحديث: | 20230227 |
| DOI: | 10.1007/s00894-023-05474-y |
| PMID: | 36826696 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 0948-5023 |
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| DOI: | 10.1007/s00894-023-05474-y |