Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydraziny1))thiazole-4-carboxylate: Experimental and theoretical (DFT) studies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00506538" target="_blank" >RIV/61388955:_____/18:00506538 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0297783" target="_blank" >http://hdl.handle.net/11104/0297783</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2018.04.083" target="_blank" >10.1016/j.molstruc.2018.04.083</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydraziny1))thiazole-4-carboxylate: Experimental and theoretical (DFT) studies

Popis výsledku v původním jazyce

The ethyl 2-(4-methyl-(2-benzylidenehydrazinyl))thiazole-4-carboxylate (1) was synthesized via reaction of 4-methyl-(1-benzylidenehydrazinyl)-2-carbothioamide with ethyl bromopyruvate. The compound is characterized by FTIR and NMR before being analyzed by X-ray diffraction method. These properties of the structure are further investigated by DFT quantum chemical methods. The molecular geometry of the compound (1) was optimized using density functional theory (DFT/B3LYP) method with the cc-pVTZ basis sets in ground state. The MEP map exhibits the negative potential sites are on electronegative atoms and the positive potential sites around the hydrogen atoms. The MEP and Mulliken population analysis confirm the hydrogen bonding sites in the molecule. We have also calculated geometric parameters (bond lengths, bond angles, torsion angles), vibrational assignments and chemical shifts of the compound (1) theoretically and compared with the experimental data, these values are found in good agreement with each other. Although theoretical calculations were carried out in gas phase, however no significant differences were found in these values. (C) 2018 Elsevier B.V. All rights reserved.

Název v anglickém jazyce

Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydraziny1))thiazole-4-carboxylate: Experimental and theoretical (DFT) studies

Popis výsledku anglicky

The ethyl 2-(4-methyl-(2-benzylidenehydrazinyl))thiazole-4-carboxylate (1) was synthesized via reaction of 4-methyl-(1-benzylidenehydrazinyl)-2-carbothioamide with ethyl bromopyruvate. The compound is characterized by FTIR and NMR before being analyzed by X-ray diffraction method. These properties of the structure are further investigated by DFT quantum chemical methods. The molecular geometry of the compound (1) was optimized using density functional theory (DFT/B3LYP) method with the cc-pVTZ basis sets in ground state. The MEP map exhibits the negative potential sites are on electronegative atoms and the positive potential sites around the hydrogen atoms. The MEP and Mulliken population analysis confirm the hydrogen bonding sites in the molecule. We have also calculated geometric parameters (bond lengths, bond angles, torsion angles), vibrational assignments and chemical shifts of the compound (1) theoretically and compared with the experimental data, these values are found in good agreement with each other. Although theoretical calculations were carried out in gas phase, however no significant differences were found in these values. (C) 2018 Elsevier B.V. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1167

Číslo periodika v rámci svazku

SEP 2018

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

154-160

Kód UT WoS článku

000435052300018

EID výsledku v databázi Scopus

2-s2.0-85046979157