The role of chlorine position in the electronic circular dichroism of chlorophenyl-ethanol investigated by vibronic calculations was written by Aranda, Daniel;Santoro, Fabrizio. And the article was included in Chirality in 2020.Product Details of 120121-01-9 This article mentions the following:
(R)-1-phenyl-ethanol (PhEtOH) and the different isomers of (R)-1-(chlorophenyl)ethanol (ClPhEtOH) exhibit very interesting electronic CD (ECD) in methanol. In all cases, the spectrum shows clear vibronic features, but it is monosignated and neg. for PhEtOH and meta-ClPhEtOH, pos. for the ortho isomer and bisignated for the para isomer. We used computational chem. to rationalise this behavior adopting CAM-B3LYP/def2-TZVP, describing the bulk solvent effects with polarizable continuum models and solute-solvent specific interactions with clusters comprising the solute and two solvent mols. We adopted harmonic vibronic models to compute the ECD spectral shapes of all stable conformers, and we obtained the room-temperature spectra by Boltzmann average Simulated spectra are in very good agreement with experiment and allow us to rationalise their difference in terms of the relevance of Franck-Condon (FC) and Herzberg-Teller (HT) intensity-borrowing contributions, modulated by the substituent effect. The bisignated shape of the spectrum of para-ClPhEtOH arises from the competition of opposite-sign FC and HT bands, promoted by different vibrational modes. Due to the challenges we document in computing its ECD spectrum, para-ClPhEtOH represents a good test case to help the development of novel methodologies for an improved description of weak vibronic ECD spectra of flexible systems in explicit solvents. In the experiment, the researchers used many compounds, for example, (R)-1-(3-Chlorophenyl)ethanol (cas: 120121-01-9Product Details of 120121-01-9).
(R)-1-(3-Chlorophenyl)ethanol (cas: 120121-01-9) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Product Details of 120121-01-9
Referemce:
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Alcohols – Chemistry LibreTexts