Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound
Abstract
:Introduction
Results and Discussion
Chemistry
Theoretical study
Compound | HF [kcal/mol] | ΔE [kcal/mol] | EHOMO [eV] | ELUMO [eV] |
---|---|---|---|---|
2a | 490.6 | 0.0 | -15.83478 | -8.48669 |
2b | 512.0 | 21.4 | -15.86577 | -8.95737 |
2c | 528.1 | 37.5 | -16.31676 | -9.21274 |
2d | 515.9 | 25.3 | -14.83067 | -9.15739 |
2e | 556.2 | 65.6 | -15.38245 | -8.46445 |
2f | 536.0 | 45.4 | -15.54802 | -8.76327 |
Experimental
General
Synthesis of 2-(bromomethyl)benzothiazole (1).
6,13-dihydropyrazino[2,1-b:5,4-b´]bis(1,3-benzothiazole)-7,14-diiumdibromide (2).
Quantum Chemical Calculation Methods
Acknowledgements
References
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Zahradnik, P.; Buffa, R. Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound. Molecules 2002, 7, 534-539. https://doi.org/10.3390/70700534
Zahradnik P, Buffa R. Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound. Molecules. 2002; 7(7):534-539. https://doi.org/10.3390/70700534
Chicago/Turabian StyleZahradnik, Pavol, and Radovan Buffa. 2002. "Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound" Molecules 7, no. 7: 534-539. https://doi.org/10.3390/70700534