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The nonlinear optical responses of carbon nanohoop derivatives increase significantly with the increasing number and the length of π-bridges.

To compare homoleptic [2]catenanes and single rings consisting of gold(i) thiolates, the geometric and electronic structures, absorption spectra, binding energy, interaction energy and composition of intramolecular forces were studied theoretically.

DFT and TD-DFT calculations were performed to turn conventional non-TADF units into high-lying reverse intersystem crossing D–A–D-type TADF emitters.

Two planar-like molecules, 1 and 2, were designed and characterized via the introduction of BNB or NBN bonds into the planar phenalenyl.

Spin-unrestricted DFT and spin-unrestricted TDDFT calculations were performed to systematically investigate the correlation between the electron donating ability of donors and photophysical properties in D–A luminescent radicals.

The present work aims to study the effect of an external electric field as well as arrangement of donor–acceptor groups on the second-order nonlinear optical (NLO) properties of push–pull systems. The first hyperpolarizabilities (βtot) of acceptor–donor molecules (m-AD and p-AD regioisomers) are investigated based on 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) as the electron-acceptor and benzodithiophene (BDT) as the electron-donor. Calculated results show that the βtot value (7.49 × 103 a.u.) of p-AD is larger than that (1.03 × 103 a.u.) of m-AD. Furthermore, we investigate that the external electric fields (along the positive or the negative directions of x-axis, Fx and F−x) regulate the NLO properties of the p-AD. (1) As Fx increases, the βtot values of p-AD are gradually decreased to 0 (Fx ranging from 0 to 30 × 10−4 a.u.). (2) As F−x increases, the βtot values are sharply increased (F−x ranging from 0 to −30 × 10−4 a.u.). It is worth noting that the βtot value is increased to 3.70 × 104 a.u. (F−x = −30 × 10−4 a.u.). Moreover, the evolutions of the simulated UV-Vis absorption spectra can well explain the trends of βtot values under an external electric field. The present work not only provides a deeper understanding of the relationship between structure and NLO properties, but also expands electric field-induced switchable NLO materials.