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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11310/24:10481696

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA23-06364S" target="_blank" >GA23-06364S: Molekulová dynamika excitovaných stavů s neadiabatickými a spinorbitálními efekty s asistencí strojového učení</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

1872-7999

Svazek periodika

1237

Číslo periodika v rámci svazku

JUL 2024

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

114670

Kód UT WoS článku

001248572700003

EID výsledku v databázi Scopus

2-s2.0-85194903124