Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives

0572303 - ÚFCH JH 2024 RIV NL eng J - Journal Article
Haroon, M. - Baig, Mirza Wasif - Akhtar, T. - Tahir, M.N. - Ashfaq, M.
Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives.
Journal of Molecular Structure. Roč. 1287, SEP 2023 (2023), č. článku 135692. ISSN 0022-2860. E-ISSN 1872-8014
Institutional support: RVO:61388955
Keywords : El-Sayed rule * Hirshfeld surface analysis (HSA) * sf-X2C-S-TD-DFT * Single crystal XRD * Spin–orbit couplings
OECD category: Physical chemistry
Impact factor: 3.8, year: 2022
Method of publishing: Limited access

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.
Permanent Link: https://hdl.handle.net/11104/0343047