Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole.

ABSTRACT: Electrides, a novel kind of ionic compound in which electrons serve as anions, have been proposed as potential second-order nonlinear optical (NLO) materials. In this work, the substituent effects on the electride characteristics and the NLO behaviour of Li@calix[4]pyrrole with an electride-like structure were studied theoretically. The results show that electron-donating and electron-withdrawing groups can effectively increase and decrease the first hyperpolarizability (β ₀), respectively, without affecting the electride characteristics (electron population). More interestingly, lithiation in which four H atoms bonded to N atoms are substituted by four Li atoms within the core structure of Li@calix[4]pyrrole remarkably improves the electride characteristics, with a large

SUBMITTER: Weng H 

PROVIDER: S-EPMC9075788 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature