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Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives
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SYSNO ASEP 0572303 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives Author(s) Haroon, M. (PK)
Baig, Mirza Wasif (UFCH-W)
Akhtar, T. (PK)
Tahir, M.N. (PK)
Ashfaq, M. (PK)Article number 135692 Source Title Journal of Molecular Structure. - : Elsevier - ISSN 0022-2860
Roč. 1287, SEP 2023 (2023)Number of pages 13 s. Language eng - English Country NL - Netherlands Keywords El-Sayed rule ; Hirshfeld surface analysis (HSA) ; sf-X2C-S-TD-DFT ; Single crystal XRD ; Spin–orbit couplings Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Method of publishing Limited access Institutional support UFCH-W - RVO:61388955 UT WOS 000998326500001 EID SCOPUS 85159148647 DOI 10.1016/j.molstruc.2023.135692 Annotation Crystal structures of compounds 2-(2-chlorobenzylidene)hydrazinylthiazole (2a) 2-(2-bromobenzylidene)hydrazineylthiazole (2b) were analyzed with single crystal XRD. Both compounds possess Monoclinic crystal system and P21/n space group. Intermolecular interactions in single crystals were studied with Hirshfeld surface analysis (HSA). Electronic spectrum of 2a and 2b has been studied with two-component relativistic sf-X2C-S-TD-DFT approach and induction of spin–orbit couplings in organic skeleton by bromine and chlorine atoms has been explored. Magnitude of spin–orbit couplings in 2b at B3LYP-D3/x2c-TZVPPall level of theory promises its use as triplet sensitizer in photodynamic therapy and solar light-based fuel cells. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2024 Electronic address https://hdl.handle.net/11104/0343047
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