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Theoretical study on structural and electronic properties of 4-((E)-(4-(trifloromethyl)-1,3-benzothiazol- 2-yl)azo)naphthalen-1-ol and 1-((E)-(4-(trifloromethyl)- 1,3-benzothiazol-2-yl)azo)naphthalen-2-ol using density functional theory (DFT)
| Content Provider | Semantic Scholar |
|---|---|
| Author | Adewale, Bello Isah Banjo, Semire |
| Copyright Year | 2013 |
| Abstract | In this work, the structural and electronic properties of 4-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-1-ol (ortho-OH) and 1-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-2-ol (para-OH) using density functional theory (DFT) were presented. The calculated vibrational frequencies were compared very well with experimental. The total energy for the isomers A and B were -4277242.55 and -4277216.21 kJ/mol respectively; thus structural relaxation was observed in isomer A which resulted into extra thermodynamic stability over isomer B by 26.34 kJ/mol. 13C and 1H NMR chemical shifts for two isomers were calculated and compared. Electrophilicity index revealed that isomer A would be mote reactive towards nucleophiles more than isomer B. Key words: 4-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-1-ol, 1-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-2-ol, electronic properties, density functional theory (DFT). |
| Starting Page | 1494 |
| Ending Page | 1505 |
| Page Count | 12 |
| File Format | PDF HTM / HTML |
| DOI | 10.5897/IJPS2013.3966 |
| Volume Number | 8 |
| Alternate Webpage(s) | http://academicjournals.org/article/article1380638279_Adewale%20and%20Banjo.pdf |
| Alternate Webpage(s) | https://academicjournals.org/journal/IJPS/article-full-text-pdf/81612CB20409 |
| Alternate Webpage(s) | https://doi.org/10.5897/IJPS2013.3966 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
