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Updated: Jun 17, 2025

Synthesis of Esters Via a Greener Steglich Esterification in Acetonitrile
Published on: October 30, 2018
Intermolecular Interactions between Aldehydes and Alcohols: Conformational Equilibrium and Rotational Spectra of
Dingding Lv1, David Sundelin2, Assimo Maris1
1Dipartimento di Chimica "G. Ciamician" Università di Bologna, Via Selmi 2, I-40126 Bologna, Italy.
Abstract:
The rotational spectra of the 1:1 complex formed by acrolein and methanol and its deuterated isotopologues have been analyzed. Two stable conformations in which two hydrogen bonds between the two moieties are formed were detected. The rotational lines show a hyperfine structure due to the methyl group internal rotation in the complex and the V barriers hindering the motion were determined as 2.629(5) kJ mol-1 and 2.722(5) kJ mol-1 for the two conformations, respectively. Quantum mechanical calculations at the MP2/aug-cc-pVTZ level and comprehensive analysis of the intermolecular interactions, utilizing NCI and SAPT approaches, highlight the driving forces of the interactions and allow the determination of the binding energies of complex formation.
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