Roque, Ana Carolina Abbud Hanna’s team published research in Journal of Molecular Structure in 1233 | CAS: 55376-31-3

Journal of Molecular Structure published new progress about 55376-31-3. 55376-31-3 belongs to alcohols-buliding-blocks, auxiliary class Polymerization Reagents,ATRP Initiators, name is 2-Bromo-2-methylpropan-1-ol, and the molecular formula is C4H9BrO, SDS of cas: 55376-31-3.

Roque, Ana Carolina Abbud Hanna published the artcileConformational analysis for infrared spectroscopy and theoretical calculations of some 2-bromo-2-propyl 2-aryl-acetates, ibuprofen and naproxen analogs, SDS of cas: 55376-31-3, the publication is Journal of Molecular Structure (2021), 130027, database is CAplus.

Conformational anal. of new para-substituted 2-bromo-2-Pr 2-aryl-acetates (Y = H, OMe, Cl, and NO2) (R1), ibuprofen (R2), and naproxen (R3) analogs using IR (IR) spectroscopy and theor. calculations was performed to determine the preferential conformers of these compounds in solvents with increasing polarity (CCl4, CH3Cl, and CH3CN). The aryl-bromo-esters were synthesized via the esterification of 2-bromo-2-methylpropan-1-ol and the corresponding carboxylic acids, with good yields (∼36-70%). The IR spectra showed that these compounds presented only one conformation, and the exptl. data were supported by the theor. results obtained by d. functional theory (DFT) calculations using the 6311+G (2df, 2p) basis set. The calculations revealed that all the studied compounds presented two stable geometric conformations, which agrees with the data obtained exptl. in CCl4. Theses conformers are stabilized by intramol. hydrogen bonds. However, the orbital interaction calculations using the natural bond orbital (NBO) method showed that the ηO→σ*C-C,ηO→σ*C-O, ηO→σ*C-O and ηO→π*C-O hyper-conjugations are the main interactions that stabilize the conformations. The compounds preferentially adopt the anti-conformation because the steric effect between the gauche bromo and oxygen atoms overrides the hyper-conjugative interactions, in addition to the stabilizing σC-H→ σ*C-Br interactions in the conformers.

Journal of Molecular Structure published new progress about 55376-31-3. 55376-31-3 belongs to alcohols-buliding-blocks, auxiliary class Polymerization Reagents,ATRP Initiators, name is 2-Bromo-2-methylpropan-1-ol, and the molecular formula is C4H9BrO, SDS of cas: 55376-31-3.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
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