Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00586912" target="_blank" >RIV/61388955:_____/24:00586912 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/24:10481696
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2210271X24002093?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2210271X24002093?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2024.114670" target="_blank" >10.1016/j.comptc.2024.114670</a>

Result language
angličtina
Original language name
Relativistic two-component density functional study of ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate
Original language description
Relativistic two-component density functional theory employing sf-X2C-S-TD-DFT/SOC method has been used to explore the detailed electronic spectra of molecules with thiazole skeleton named as ethyl 2-(2-Iodobenzylidenehydrazinyl)thiazole-4-carboxylate (2d) and its meta and para isomers (2e and 2f). Four different kinds of functionals including hybrid, meta-hybrid and long-range types have been employed to explore coupled states in 2d, 2e and 2f. Electronic excited states computed with different functionals has been benchmarked with second-order algebraic diagrammatic construction method i.e. ADC(2). However, spin–orbit couplings between electronic states of different multiplicities are only computed with sf-X2C-S-TD-DFT/SOC method. It has been explored that, excited electronic states which involved transitions into sigma antibonding orbital (σ∗) between carbon and iodine atom gives birth to strong spin–orbit couplings. Thus, transitions that involve the addition or removal of electron density along the carbon-iodine bond lead to strongly coupled states.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA23-06364S" target="_blank" >GA23-06364S: Excited state molecular dynamics with non-adiabatic and spin-orbit effects assisted by machine learning</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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