Quality Control of 1-Ethynyl-4-methylbenzene, New discoveries in chemical research and development in 2021.The transformation of simple hydrocarbons into more complex and valuable products via catalytic C–H bond functionalisation has revolutionised modern synthetic chemistry. 766-97-2, Name is 1-Ethynyl-4-methylbenzene, SMILES is CC1=CC=C(C#C)C=C1, molecular formula is C9H8, belongs to thiomorpholine compound. In an article, author is Freitas, Vera L. S., introduce new discover of the category.
The influence of the heteroatoms in the conformational, energetic, and reactivity trends exhibited by morpholine and thiomorpholine isosteres was obtained from computational and experimental thermochemical studies. For those purposes, the gas-phase standard (p = 0.1 MPa) molar enthalpies of formation of the compounds, at T = 298.15 K, were determined from the experimental values of the standard molar. enthalpies of formation, in the liquid phase, and of the standard molar: enthalpies of vaporization, obtained by calorimetric techniques, and also from composite G3(MP2)// B3LYP calculations making use of appropriate working reactions. A very good agreement was found between the calculated and the experimental gas-phase enthalpies of formation. The computational study was further extended to the calculation of other gas-phase thermodynamic properties these compounds, namely, the N-H or C-H bond dissociation enthalpies, gas-phase acidities and basicitics, proton affinities and adiabatic ionization enthalpies, and the energies and structures of the conformational stereoisomers of morpholine and thiomorpholine.
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Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem