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Nawee Kungwan. Theoretical investigations on electronic properties and excited state intramolecular proton transfers of 2-(2'-hydroxyphenyl)benzothiazole derivatives for light-emitting materials. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2019.
Theoretical investigations on electronic properties and excited state intramolecular proton transfers of 2-(2'-hydroxyphenyl)benzothiazole derivatives for light-emitting materials
Name: Athis Watwiangkham
Organization :
Chiang Mai University. Faculty of Science
Name: Nawee Kungwan
Organization :
Chiang Mai University. Faculty of Science
Email :
naweekung@gmail.com
keyword:
2-(2'-Hydroxyphenyl)benzothiazole
LCSH:
Excited state chemistry
Abstract:
In this study, we theoretically investigated the effect of different substituents and positions of 2-(2′-hydroxyphenyl)benzothiazole (HBT) core on electronic properties and excited state intramolecular proton transfer (ESIPT) reactions by introducing carbazole and thiophene moieties into HBT at two different positions of phenyl ring which are mOH and pOH positions. The results indicate that intramolecular hydrogen bonds become stronger in excited state, confirmed by topology analysis and red-shifted IR spectra of O-H stretching. The energy gap between HOMO and LUMO energy levels of the derivatives are lower than that of HBT because of Pi-conjugated extension. Moreover, the main MOs contribution from HOMO to LUMO transition and intermolecular charge transfer (ICT). Simulated UV per Vis absorption and emission spectra reveal that the pOH-substituted molecule shows the longest tautomer emission compared to other molecules. In addition, HBT and its derivatives exhibit the emission maximum in the blue to green region. Furthermore, based on results of potential energy curves along the proton transfer reaction indicate that ESIPT more easily takes place in excited state than ground state leading to ultrafast reaction. Therefore, the obtained results are useful for the molecular design of light-emitting materials utilizing the ESIPT process
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2019
Modified:
2019-10-11
Issued:
2019-10-11
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn. Pure and Applied Chemistry International Conference 2019 (PACCON 2019) (H105-110). Bangkok : Mahidol University
eng
©copyrights King Mongkut's University of Technology North Bangkok
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ใช้เวลา
0.026482 วินาที
Athis Watwiangkham
| Title | Contributor | Type |
|---|---|---|
| Theoretical investigations on electronic properties and excited state intramolecular proton transfers of 2-(2'-hydroxyphenyl)benzothiazole derivatives for light-emitting materials
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Athis Watwiangkham;Nawee Kungwan | บทความ/Article |
Nawee Kungwan