Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6): Combined experimental and computational study

Abstract

Christian.-Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichloropheny1)-3[3-(trifluoromethyl)phenyl] thiourea (ANF-6

(Thio)urea-Based Covalent Organic Framework as a Hydrogen-Bond-Donating Catalyst

“…The CO stretching bands on the six-membered rings, reported as shoulders around 1616 cm –1 overlapping with a CC vibration in related COFs, , are not visualized in COF-TpU and COF-TpTU. The retention of the urea and thiourea moiety in the frameworks are not definitive by FT-IR spectroscopy since the CO vibration is overlapping with the CC vibration, and the CS vibration is weak and varies in the wide range of 700–1100 cm –1 . , Nevertheless, the molecular connectivity of the COF structure was unambiguously confirmed by 13 C cross-polarization magic-angle-spinning (CP-MAS) solid-state NMR spectroscopy. COF-TpU showed three peaks at 190.6, 181.4, and 175.3 ppm corresponding to the carbonyl carbons of keto tautomers and one peak at 156.4 ppm for the urea carbonyl carbon (Figure S18).…”

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

“…Bromine compounds (Table 6) [45] shows strong vibrations in the region of 720–550 cm −1 , due to the CBr stretch and bands at 670, 610 cm −1 (IR) and 664, 611 cm −1 (DFT) are assigned to this modes for DBB. For DCB, CCl stretches are noticed at 710, 690 cm −1 (IR) and at 719, 688 cm −1 (DFT) [46]. The υC-F is assigned at 1235, 1215 cm −1 (IR), 1218 cm −1 (Raman) and at 1227, 1225 cm −1 theoretically for DFB [47].…”