The Cage Structure of Indan-CHF3 is Based on the Cooperative Effects of C-H⋅⋅⋅π and C-H⋅⋅⋅F Weak Hydrogen Bonds

Laura B Favero; Weixing Li; Lorenzo Spada; Luca Evangelisti; Giorgio Visentin; Walther Caminati

doi:10.1002/chem.201502981

The Cage Structure of Indan-CHF3 is Based on the Cooperative Effects of C-H⋅⋅⋅π and C-H⋅⋅⋅F Weak Hydrogen Bonds

Chemistry. 2015 Nov 2;21(45):15970-3. doi: 10.1002/chem.201502981. Epub 2015 Sep 21.

Authors

Laura B Favero¹, Weixing Li², Lorenzo Spada², Luca Evangelisti², Giorgio Visentin², Walther Caminati³

Affiliations

¹ Istituto per lo Studio dei Materiali Nanostrutturati (ISMNSezione di Bologna), CNR, via Gobetti 101, 40129 Bologna (Italy).
² Dipartimento di Chimica, "G. Ciamician" dell'Università, Via Selmi 2, 40126 Bologna (Italy).
³ Dipartimento di Chimica, "G. Ciamician" dell'Università, Via Selmi 2, 40126 Bologna (Italy). walther.caminati@unibo.it.

PMID: 26388315
DOI: 10.1002/chem.201502981

Abstract

The structural and energetic features of the C-H⋅⋅⋅π interaction and the internal dynamics of the CHF3 group change drastically in going from benzene-CHF3 to indan-CHF3 , according to the analysis of the rotational spectrum of the latter complex generated in a supersonic expansion.

Keywords: Ubbelohde effect; hydrogen bonds; molecular dynamics; pulsed jets; rotational spectroscopy.