Beyond frontier molecular orbital theory: a systematic electron transfer model (ETM) for polar bimolecular organic reactions.

Abstract

Polar bimolecular reactions often begin as charge-transfer complexes and may proceed with a high degree of electron transfer character. Frontier molecular orbital (FMO) theory is predicated in part on this concept. We have developed an electron transfer model (ETM) in which we systematically transfer one electron between reactants and then use density… (More)
DOI: 10.1021/jo301731v

Topics

Cite this paper

@article{Cahill2013BeyondFM, title={Beyond frontier molecular orbital theory: a systematic electron transfer model (ETM) for polar bimolecular organic reactions.}, author={Katharine J. Cahill and Richard P. Johnson}, journal={The Journal of organic chemistry}, year={2013}, volume={78 5}, pages={1864-73} }