Two-photon absorption in host-guest complexes

Abstract

We present an extensive analysis of one- and two-photon absorption processes in some organic host-guest (H-G) complexes using linear and quadratic response theory within the framework of time-dependent density functional theory. For this purpose, we have considered all possible 20 host-guest complexes constructed from 4 host and 5 guest molecules. We have analysed how the one- and two-photon activity of the host and guest molecules are transferred to the respective host-guest complexes and how the electron donating and electron accepting ability of host-guest complexes affect their two-photon activity. Based on an analysis using the concept of channel interference, we have performed an in-depth analysis of the two-photon absorption processes in all these systems and provided a microscopic explanation for their variation among different complexes.

GRAPHICAL ABSTRACT

Keywords:

• Host-guest complexes
• two-photon absorption
• response theory
• non-linear optics
• computational chemistry

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors gratefully acknowledge support from the Norwegian Supercomputing facility (NOTUR, Grant No. NN4654K) and from Norges Forskningsråd through a Centre of Excellence grant (Grant No. 262695) and a research grant (Grant No. N4654K). MMA acknowledges the “Research Initiation Grant” provided by the Indian Institute of Technology Bhilai (Grant No. 2004900).