Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

Authors

Shubham Vyas, Indian Institute of Technology Bombay
Md Ehesan Ali, Indian Institute of Technology Bombay
Ekram Hossain, Indian Institute of Technology Bombay
Sameer Patwardhan, Indian Institute of Technology Bombay
Sambhu N. Datta, Indian Institute of Technology Bombay

Abstract

We show that an ethylenic coupler provides a very strong intramolecular magnetic interaction. A recently synthesized nitronyl nitroxide derivative, D-NIT2, is investigated by ab initio quantum chemical methods. The broken symmetry approach yields a coupling constant -541 K that is in good agreement with the observed value in solid state. © 2005 American Chemical Society.

Publication Title

Journal of Physical Chemistry A

Recommended Citation

Vyas, S., Ali, M., Hossain, E., Patwardhan, S., & Datta, S. (2005). Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler. Journal of Physical Chemistry A (19), 4213-4215. https://doi.org/10.1021/jp0510286