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Literature DB >> 28252840

The Borderline between Reactivity and Pre-reactivity of Binary Mixtures of Gaseous Carboxylic Acids and Alcohols.

Luca Evangelisti¹, Lorenzo Spada^1,2, Weixing Li¹, Fanny Vazart², Vincenzo Barone², Walther Caminati¹.

Abstract

By mixing primary and secondary alcohols with carboxylic acids just before the supersonic expansion within pulsed Fourier transform microwave experiments, only the rotational spectrum of the ester was observed. However, when formic acid was mixed with tertiary alcohols, adducts were formed and their rotational spectra could be easily measured. Quantum mechanical calculations were performed to interpret the experimental evidence.

Entities: Chemical

Keywords: chemical dynamics calculations; esterification; hydrogen bonding; molecular complexes; rotational spectroscopy

Year: 2017 PMID： 28252840 PMCID： PMC5598748 DOI： 10.1002/anie.201612231

Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN： 1433-7851 Impact factor: 15.336

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References

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Authors: Lars Goerigk; Stefan Grimme
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The Borderline between Reactivity and Pre-reactivity of Binary Mixtures of Gaseous Carboxylic Acids and Alcohols.

1. In Search of Practical Esterification.

2. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ.

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