Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/1640
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dc.contributor.authorPavithra Jayachandran-
dc.contributor.authorAbiram Angamuthu-
dc.contributor.authorPraveena Gopalan-
dc.date.accessioned2020-09-24T04:35:39Z-
dc.date.available2020-09-24T04:35:39Z-
dc.date.issued2019-09-02-
dc.identifier.issn0948-5023-
dc.identifier.urihttps://link.springer.com/article/10.1007/s00894-019-4166-5-
dc.identifier.urihttp://localhost:8080/xmlui/handle/123456789/1640-
dc.description.abstractThe present study highlights the structural and electronic spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins (SnTP) using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The impact of axial ligands (OH− , Cl− , and H2O) and protonation at pyridine sites on the excitation properties of SnTP is also explored. The considered SnTPs were optimized at B3LYP/6-31+G* level of theory with LANL2DZ basis set for Sn metal. The effects of tetrahydrofuran (THF) and dimethylformamide (DMF) solvents were also assessed employing conductor-like polarizable continuum (C-PCM) model. The observed structural effects correlate well with the experimental data and clearly depict the impact of axial ligands on the SnTP ring. The absorption spectra along with the frontier orbitals in all three phases show noticeable dependence of axial ligation on the photophysical properties of SnTPs. The transition character of molecular orbitals and their respective density of states (DOS) were explored to infer the orbitals involved in electronic transitions.en_US
dc.language.isoenen_US
dc.publisherSPRINGERen_US
dc.subjectPorphyrinen_US
dc.subjectSnen_US
dc.subjectAxial ligandsen_US
dc.subjectPyridine protonationen_US
dc.subjectAbsorptionen_US
dc.subjectTDDFTen_US
dc.titleUV-VIS ABSORPTION SPECTRA OF SN(IV)TETRAKIS(4-PYRIDYL) PORPHYRINS ON THE BASIS OF AXIAL LIGATION AND PYRIDINE PROTONATIONen_US
dc.typeArticleen_US
Appears in Collections:International Journals



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