Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A
Abstract
:Introduction
Electrostatic properties
Interacting induced dipoles polarization model for molecular polarizabilities
Geometric descriptors and topological indices
Calculation results and discussion
Conclusions
- The presented model which is based in the electronegativity equalization principle gives a reasonable picture for the electronic density of molecules. Since the model gives a qualitatively correct representation of electronic densities as atomic charges, it is particularly useful for reactivity studies. Furthermore, it might be useful for the improvement of molecular force fields.
- The , and polarizabilities increase rapidly with the length of the conjugated p-electron system. The components in the chain direction are largest in , and , reflecting the strong response of the delocalized p electrons to electric fields.
- Inclusion of heteroatoms in the p-electron system is beneficial for the , and polarizabilities, owing to either the role of additional p and/or d orbitals provided by the heteroatoms or the role of steric factors in the p-electron conjugation.
Acknowledgement
References
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Torrens, F.; Sánchez-Marín, J.; Nebot-Gil, I. Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A. Molecules 1999, 4, 28-51. https://doi.org/10.3390/40100028
Torrens F, Sánchez-Marín J, Nebot-Gil I. Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A. Molecules. 1999; 4(1):28-51. https://doi.org/10.3390/40100028
Chicago/Turabian StyleTorrens, Francisco, José Sánchez-Marín, and Ignacio Nebot-Gil. 1999. "Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A" Molecules 4, no. 1: 28-51. https://doi.org/10.3390/40100028