Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach.

ABSTRACT: In this study, the nonlinear optical (NLO) response of alkali metal atom (Li, Na and K) and their corresponding superalkali (Li₃O, Na₃O and K₃O) doped six membered cyclic thiophene (6CT) has been explored. The optimized geometries of complexes; Li@6CT, Na@6CT, K@6CT, Li₃O@6CT, Na₃O@6CT and K₃O@6CT depict that the superalkalis and alkali metals interact through the active cavity of 6CT. Interaction energies reveal that superalkalis have higher interaction with 6CT than alkali metals. The nonlinear optical (NLO) response of the reported complexes is estimated via both static and dynamic hyperpolarizabilities which are further rationalized by the HOMO-LUMO gap, natural bond orbital (NBO) charge transfer, dipole moment, p

SUBMITTER: Sajid H 

PROVIDER: S-EPMC8694385 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature