Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials

Authors

Maxim Vadimovich Ivanov, Marquette University
Scott A. Reid, Marquette UniversityFollow
Rajendra Rathore, Marquette UniversityFollow

Document Type

Article

Language

eng

Publication Date

6-28-2018

Publisher

American Chemical Society

Source Publication

Journal of Physical Chemistry Letters

Source ISSN

1948-7185

Abstract

Since the first application of frontier molecular orbitals (FMOs) to rationalize stereospecificity of pericyclic reactions, FMOs have remained at the forefront of chemical theory. Yet, the practical application of FMOs in the rational design and synthesis of novel charge transfer materials remains under-appreciated. In this Perspective, we demonstrate that molecular orbital theory is a powerful and universal tool capable of rationalizing the observed redox/optoelectronic properties of various aromatic hydrocarbons in the context of their application as charge-transfer materials. Importantly, the inspection of FMOs can provide instantaneous insight into the interchromophoric electronic coupling and polaron delocalization in polychromophoric assemblies, and therefore is invaluable for the rational design and synthesis of novel materials with tailored properties.

Comments

Accepted version. Journal of Physical Chemistry Letters, Vol. 9, No. 14 (June 28, 2018): 3978-3986. DOI. © 2018 American Chemical Society. Used with permission.

Recommended Citation

Ivanov, Maxim Vadimovich; Reid, Scott A.; and Rathore, Rajendra, "Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials" (2018). Chemistry Faculty Research and Publications. 978.
https://epublications.marquette.edu/chem_fac/978