Cyclohexanone-Based Chalcones as Alternatives for Fuel Additives

Abstract

The use of small molecules, such as chalcones and their derivatives, for more efficient fuels is in increasing demand due to environmental factors. Here, three crystal structures (BH I , II , and III ) of cyclohexanone-based chalcones were synthesized and described by single-crystal X-ray diffraction and Hirshfeld surface analysis. The supramolecular modeling analysis on the hyperconjugative interaction energies and QTAIM analysis at the ωB97XD/6-311++G(d,p) level of theory were carried out to analyze the intermolecular interactions in the solid-state. The structure–property relationship, frontier molecular orbital, molecular electrostatic potential, and the experimental calorific value analysis show that the three compounds are a good alternative to be used as an additive for some fuels. Our findings represent a further step forward in the development of cheaper and more efficient fuel additives and pose an opportunity for further investigation on similar analogues.

An Advanced Approach for MgZnAl-LDH Catalysts Synthesis Used in Claisen-Schmidt Condensation

“…Since 1880, when Schmidt [31] reported for the first time the aldol condensation between furfural and acetaldehyde/acetone being developed by Claisen [32], aldol condensation became one of the most important reactions in organic chemistry, where a C-C bond is generated in the presence of certain catalysts with acid/base character [3]. A special example of Claisen-Schmidt Condensation is the reaction between benzaldehyde and cyclohexanone, which generates two valuable fine chemical compounds, i.e., 2-benzylidenecyclohexanone (2-BCHO) [33] and 2,6dibenzylidenecyclohexanone (2,6-DBCHO) [34]. Which parameters are responsible for selecting the direction towards monoor di-condensation products is a matter still under debate.…”

Synthesis and Computational Study of an Optical Fluorescent Sensor for Selective Detection of Ni2+ Ions

“…The peaks at 1628–1649 and 2997–2935 cm –1 were attributed to CC aromatic and C–H vibration, respectively. The absorption peak around 1713 cm –1 indicated the presence of the CO group, and the peak at 3027 cm –1 represented the existence of C–H aromatic vibrations …”

“…The absorption peak around 1713 cm −1 indicated the presence of the C�O group, and the peak at 3027 cm −1 represented the existence of C−H aromatic vibrations. 25 The proton NMR spectrum of P showed distinctive peaks around δ 7.74 and 7.40 demonstrating the presence of 2H� CH and Ar protons. The signals at 2.91 and 1.82 were attributed to 4H and methylene protons, respectively (Figure S1).…”

Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends

“…In light of these facts, and as part of our ongoing work regarding the application of chalcones as antioxidant biodiesel additives, 28,29,48 in this paper, we discuss the synthesis, extensive structure characterization, oxidation stability test, and density functional theory (DFT) 49 calculations for (2 E )-3-(4-bromophenyl)-1-[4-(2-oxo-2-phenylethoxy)phenyl]prop-2-en-1-one (BCH) and (2 E )-3-(3-nitrophenyl)-1-[4-(2-oxo-2-phenylethoxy)phenyl]prop-2-en-1-one (NCH) (see structures in Fig. 1).…”

“…33,34 Some physicochemical properties, such as antibacterial, [35][36][37] antifungal, [38][39][40] and antioxidant, 28,41 are the key issue for their ability to prevent free radical-induced oxidative damage driven by substitutions in chalcone rings as a function of their chemical exibility. [42][43][44][45][46][47] In light of these facts, and as part of our ongoing work regarding the application of chalcones as antioxidant biodiesel additives, 28,29,48 in this paper, we discuss the synthesis, extensive structure characterization, oxidation stability test, and density functional theory (DFT) 49…”