Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.
This study describes the synthesis of 2,5-Bis(3,4-dialkoxy phenyl) Thiazolo[5,4-d} thiazoles (DAITn) (I) and its subsequent structural analysis. These compounds were prepared via reaction of dithio-oxarnidc with the freshly prepared 3,4-dialkoxy benzaldehyde in (DMF). The structure of DAITn (I)...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Salahaddin University-Erbil
2023-10-01
|
| Series: | Zanco Journal of Pure and Applied Sciences |
| Subjects: | |
| Online Access: | https://zancojournal.su.edu.krd/index.php/JPAS/article/view/1035 |
| _version_ | 1797347651068362752 |
|---|---|
| author | Shalaw K. Salih ,Rebaz M. Mustafa ,Dyari M. Mamad ,Kosrat N. Kaka ,Rebaz A. Omer ,Wali M. Hamad |
| author_facet | Shalaw K. Salih ,Rebaz M. Mustafa ,Dyari M. Mamad ,Kosrat N. Kaka ,Rebaz A. Omer ,Wali M. Hamad |
| author_sort | Shalaw K. Salih ,Rebaz M. Mustafa ,Dyari M. Mamad ,Kosrat N. Kaka ,Rebaz A. Omer ,Wali M. Hamad |
| collection | DOAJ |
| description | This study describes the synthesis of 2,5-Bis(3,4-dialkoxy phenyl) Thiazolo[5,4-d} thiazoles (DAITn) (I) and its subsequent structural analysis. These compounds were prepared via reaction of dithio-oxarnidc with the freshly prepared 3,4-dialkoxy benzaldehyde in (DMF). The structure of DAITn (I) was found to have the 3 and 4 positions of the two benzene rings substituted with (OCnH2n+h n=2-5) which equaled to compound M2-M5. The primary methods used for theoretical calculations in this study are quantum mechanics/molecular dynamics simulations based on Density Functional Theory (DFT) and Monte Carlo. The Gaussian09W software's B3LYP hybrid feature and 6-311++G(d,p) basis set were employed in both the gas and aqueous phase for protonated and non-protonated species at the B3LYP level. Electronic structural identifiers were discovered from geometry-optimized structures and correlations between EHOMO (higher occupied molecular orbital energy), ELUMO (lower unoccupied molecular orbital energy), (Eg) bandgap energy, (I) ionization energy, (χ) electronegativity, (∆N) electron transfer, and (∆E_(b-d)) back-donation energy were calculated. The Monte Carlo method was used to calculate the adsorption for all identified compounds in this study, and a Fe (110) crystal more stable surface was selected. UV-visible spectroscopy is measuring absorption coefficient, transmittance, and electrical conductivity, and uses a Tauc plot for bandgap energy of the highest absorption peaks. ADTTn molecules with a wide bandgap and a high optical conductivity. Thermodynamic parameters, molecular dynamics simulations, and adsorption energy have been examining inhibitor/surface interactions with greater binding energy leading to stronger interaction and larger negative adsorption energy value indicating a more stable interaction. A four-slab model featuring eighty iron atoms per layer, or one hundred- and ten-unit cells, was used, along with a spline transformation function and a cut-off distance of 1.85 nm for nonbonded interactions. Simulated heating was employed to progressively lower the temperature and search for a low-energy adsorption site. |
| first_indexed | 2024-03-08T11:51:52Z |
| format | Article |
| id | doaj.art-e9e3494da1b04c039d49798b641a6668 |
| institution | Directory Open Access Journal |
| issn | 2218-0230 2412-3986 |
| language | English |
| last_indexed | 2024-03-08T11:51:52Z |
| publishDate | 2023-10-01 |
| publisher | Salahaddin University-Erbil |
| record_format | Article |
| series | Zanco Journal of Pure and Applied Sciences |
| spelling | doaj.art-e9e3494da1b04c039d49798b641a66682024-01-24T10:09:23ZengSalahaddin University-ErbilZanco Journal of Pure and Applied Sciences2218-02302412-39862023-10-0135510.21271/ZJPAS.35.5.14Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.Shalaw K. Salih ,Rebaz M. Mustafa ,Dyari M. Mamad ,Kosrat N. Kaka ,Rebaz A. Omer ,Wali M. Hamad This study describes the synthesis of 2,5-Bis(3,4-dialkoxy phenyl) Thiazolo[5,4-d} thiazoles (DAITn) (I) and its subsequent structural analysis. These compounds were prepared via reaction of dithio-oxarnidc with the freshly prepared 3,4-dialkoxy benzaldehyde in (DMF). The structure of DAITn (I) was found to have the 3 and 4 positions of the two benzene rings substituted with (OCnH2n+h n=2-5) which equaled to compound M2-M5. The primary methods used for theoretical calculations in this study are quantum mechanics/molecular dynamics simulations based on Density Functional Theory (DFT) and Monte Carlo. The Gaussian09W software's B3LYP hybrid feature and 6-311++G(d,p) basis set were employed in both the gas and aqueous phase for protonated and non-protonated species at the B3LYP level. Electronic structural identifiers were discovered from geometry-optimized structures and correlations between EHOMO (higher occupied molecular orbital energy), ELUMO (lower unoccupied molecular orbital energy), (Eg) bandgap energy, (I) ionization energy, (χ) electronegativity, (∆N) electron transfer, and (∆E_(b-d)) back-donation energy were calculated. The Monte Carlo method was used to calculate the adsorption for all identified compounds in this study, and a Fe (110) crystal more stable surface was selected. UV-visible spectroscopy is measuring absorption coefficient, transmittance, and electrical conductivity, and uses a Tauc plot for bandgap energy of the highest absorption peaks. ADTTn molecules with a wide bandgap and a high optical conductivity. Thermodynamic parameters, molecular dynamics simulations, and adsorption energy have been examining inhibitor/surface interactions with greater binding energy leading to stronger interaction and larger negative adsorption energy value indicating a more stable interaction. A four-slab model featuring eighty iron atoms per layer, or one hundred- and ten-unit cells, was used, along with a spline transformation function and a cut-off distance of 1.85 nm for nonbonded interactions. Simulated heating was employed to progressively lower the temperature and search for a low-energy adsorption site.https://zancojournal.su.edu.krd/index.php/JPAS/article/view/1035synthesisdftmonte carlob3lypbandgap energyionization energyelectronegativityelectron transferadsorptionfe (110) crystal. |
| spellingShingle | Shalaw K. Salih ,Rebaz M. Mustafa ,Dyari M. Mamad ,Kosrat N. Kaka ,Rebaz A. Omer ,Wali M. Hamad Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties. Zanco Journal of Pure and Applied Sciences synthesis dft monte carlo b3lyp bandgap energy ionization energy electronegativity electron transfer adsorption fe (110) crystal. |
| title | Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties. |
| title_full | Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties. |
| title_fullStr | Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties. |
| title_full_unstemmed | Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties. |
| title_short | Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties. |
| title_sort | synthesis of liquid crystalline benzothiazole based derivatives theoretical and experimental study of their optical and electrical properties |
| topic | synthesis dft monte carlo b3lyp bandgap energy ionization energy electronegativity electron transfer adsorption fe (110) crystal. |
| url | https://zancojournal.su.edu.krd/index.php/JPAS/article/view/1035 |
| work_keys_str_mv | AT shalawksalihrebazmmustafadyarimmamadkosratnkakarebazaomerwalimhamad synthesisofliquidcrystallinebenzothiazolebasedderivativestheoreticalandexperimentalstudyoftheiropticalandelectricalproperties |