Nitric oxide (NO) is a ubiquitous signaling molecule in a variety of physiological and pathological process in living organisms. A two-photon probe, i.e., 2-acetyl-6-dialkylaminonaphthalene as the reporter and an o-diaminobenzene as the reaction site for NO, linked by prolinamide (ANO1), has been synthesized. Based on the experimental study, five other two-photon probes have been designed by substituting the naphthalene fluorophore in ANO1 with the luciferin analogue (ANO2), pyrene (substitution at 1,6-position, ANO3, and 2,7-position, ANO3’), fluorene (ANO4), and boron-dipyrromethene (ANO5) units. DFT/TDDFT studies have been conducted on both experimental two-photon probe ANO1 and designed ANOn (n=2–5). Our results indicated that for designed probes, both absorption and emission spectra show red shifts compared with ANO1. The one- and two-photon absorption band positions as well as the emission wavelength do have no significant change for each probe before and after reaction with NO. However, the fluorescence intensities are enhanced after reaction with NO. ANO3 and ANO4 have large two-photon absorption cross sections. Furthermore, analysis of molecular orbitals is exhibited to interpret the photoinduced electron transfer mechanism between the donor and acceptor.

C4F7N with excellent insulation performance has been proposed to replace the traditional SF6 as a new insulating medium in power equipment. In the present study, the molecular structure and radiative efficiency (RE) of C4F7N are calculated and compared with SF6 based on DFT calculation. The decomposition of pure C4F7N and the basic interactions between C4F7N and hydroxyl radical in the constructed co-crystal of C4F7N-H2O have been simulated by applying Monte-Carlo calculation and Car-Parrinello molecular dynamics (CPMD) method, in order to obtain reasonable and full-scale atmospheric dissociation processes. Then the detailed decomposition pathways are learned with DFT method of M062X. The rate constants of different pathways are further applied for calculating the atmosphere lifetime of C4F7N, to evaluate the possibility of applying it as an alternative gas of SF6 in power equipment. All the atmospheric chemical behaviours are determined by electronic structure and reflected by the decomposition pathways of C4F7N with interacting with hydroxyl radicals. Rather than traditional hypothesizing reaction models, this study provides a reasonable and practicable method to evaluate more alternative protective gas for understand the greenhouse effect.

Density functional theory (DFT) was used to calculate the most stable structures of Gen (n=2-5) clusters as well as the adsorption energies of Gen (n=2-5) clusters after adsorbing single water molecule. The calculation of the reaction paths between Gen (n=2-5) and single water molecule shows that water molecule can react with Gen (n=2-5) clusters to dissociate to produce hydrogen, and O atoms mix with the clusters to generate GenO (n=2-5). According to the energy change of the reactions, the Ge2 cluster is the most efficient among Gen (n=2-5) clusters reacting with single water molecule. The NPA and DOS respectively proved that the Ge atoms in the product don’t reach the highest valence, and it was jointly predicted that GenO (n=2-5) might continue to react with more water molecules. Our findings contribute to better knowledge of Ge’s chemical reactivity, which could aid in the development of effective Ge-based catalysts and hydrogen-production methods.