General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules

Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.0c00296

We present a new formula and implementation for a descriptor enabling quantification of the electron–hole distance associated with a charge transfer of an optical transition, on the basis of the knowledge of the densities of the electronic ground and excited states. This index is able to define a charge-transfer length even for systems that would be otherwise difficult to treat, like symmetric molecules, while maintaining a very low computational cost and the possibility to be coupled to any method providing ground and excited state electron densities. After a benchmark of its performance on a series of push–pull molecules, the index has been applied to a set of large symmetric luminophores, the so-called “butterfly molecules”, showing promising applications in optoelectronics, to highlight its potential use in the design of new compounds.