The ground and CH Cl line) to CH2 Inset: 2 2 two line) andunderexposure to CH2Cl2 vapor (blue line). Inset: photographs from the ground and CH2Cl2after UV irradiation (365 nm). fumed solids fumed solids under UV irradiation (365 nm). fumed solids under UV irradiation (365 nm).three.3. Computational Studies To be able to recognize the electronic structure as well as the distribution of electron density in DTITPE, each prior to and just after interaction with fluoride ions, DFT calculations have been performed applying Gaussian 09 software at the B3LYP/6-31+G(d,p) level. Absorption spectra had been also simulated applying the CPCM process with THF as solvent (Figure S23). The optimized geometries of the parent DTITPE molecule, DTITPE containing an imidazole hydrogen luoride interaction (DTITPE.F- ), and also the deprotonated sensor (DTITPE)- in the gaseous phase are shown in Figures S17, S19 and S21, respectively, along with the electrostatic potential (ESP) maps and also the corresponding frontier molecular orbitals are shown inChemosensors 2021, 9,that the observed absorption band theDTITPE is triggered byand transition from HOMO to denIn order to understand in electronic structure the the distribution of electron LUMO orbitals (So to both ahead of and right after interaction with fluoride ions, geometry on the had been sity in DTITPE, S1) (Figures three and S23, Table S3). One of the most stable DFT calculations DTITPE.F- and DTITPE- Gaussian 09 software program at the B3LYP/6-31+G(d,p) level. Absorption specperformed applying were utilized to calculate the excitation parameters and their final results suggestedwere HOMO-1 to LUMO, HOMO to LUMO+1, withHOMO-4 to LUMO orbitals The tra that also simulated employing the CPCM strategy and THF as solvent (Figure S23). are accountable for the observed singlet electronic molecule, in DTITPE.F – and DTITPE- 9 of 14 optimized geometries of your parent DTITPE observed DTITPE containing an imidazole (Figures 7, S18, S20, S22, and Table S3). The TD-DFT calculations indicated that there is- in the hydrogen luoride interaction (DTITPE.F-), and the deprotonated sensor (DTITPE) lower within the phase are shown in excited state gap, and S21, respectively, and theshift. gaseous ground state towards the Figures S17, S19 which causes a bathochromic electrostatic prospective (ESP) maps as well as the corresponding frontier molecular orbitals are shown in FigFigures S18, S20 and S22, respectively. Thecalculated bond Compound Library Screening Libraries lengths and dihedral angles of ures S18, S20 and S22, respectively. The calculated bond lengths and dihedral angles of DTITPE, DTITPE.F-and DTITPE- – are shown Table S1. DTITPE, DTITPE.F- and DTITPE are shown Table S1. In DTITPE, the imidazole N-H bond length was calculated to become 1.009 , which elonIn DTITPE, the imidazole N-H bond length was calculated to become 1.009 which – ion elongated to 1.474in the presence ofof -Fion asas result of hydrogen bond formation to provide gated to 1.474 inside the presence F a a result of hydrogen bond formation to give the complicated DTITPE.F- (Figure 6). In the adduct DTITPE.F- (Exendin-4 Agonist Scheme two), the H—F bond (Figure 6). Within the adduct DTITPE.F- (Scheme 2), the H—-F bond the complex DTITPE.Flength was calculated to become 1.025 ,considerably shorter than characteristic H—F bond length was calculated to become 1.025 substantially shorter than characteristic H—-F bond lengths, which ordinarily variety in between 1.73 to 1.77 [63,64]. From geometrical elements, it lengths, which typically range involving 1.73 to 1.77 [63,64]. From geometrical aspects, it 2.38 eV is often seen that the DTITPE, DTITPE.F–,, and DTITPE.