A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m

Calabrese, C.; Li, W.; Prampolini, G.; Evangelisti, L.; Uriarte, I.; Cacelli, I.; Melandri, S.; Cocinero, E. J.

doi:10.1002/anie.201902753

Rotational spectra of several difluoromethane–water adducts have been observed using two broadband chirped-pulse Fourier-transform microwave (CP-FTMW) spectrometers. The experimental structures of (CH2F2)⋅⋅⋅(H2O)2, (CH2F2)2⋅⋅⋅(H2O), (CH2F2)⋅⋅⋅(H2O)3, and (CH2F2)2⋅⋅⋅(H2O)2 were unambiguously identified with the aid of 18 isotopic substituted species. A subtle competition between hydrogen, halogen, and carbon bonds is observed and a detailed analysis was performed on the complex network of non-covalent interactions which stabilize each cluster. The study shows that the combination of stabilizing contact networks is able to reinforce the interaction strength through a cooperative effect, which can lead to large stable oligomers.

Titolo:	A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m
Autore/i:	Calabrese C.; Li W.; Prampolini G.; Evangelisti L.; Uriarte I.; Cacelli I.; Melandri S.; Cocinero E. J.
Autore/i Unibo:	Calabrese C. LI, WEIXING Prampolini G. EVANGELISTI, LUCA Uriarte I. Cacelli I. MELANDRI, SONIA Cocinero E. J. mostra contributor esterni nascondi contributor esterni
Anno:	2019
Rivista:	ANGEWANDTE CHEMIE. INTERNATIONAL EDITION
Digital Object Identifier (DOI):	http://dx.doi.org/10.1002/anie.201902753
Abstract:	Rotational spectra of several difluoromethane–water adducts have been observed using two broadband chirped-pulse Fourier-transform microwave (CP-FTMW) spectrometers. The experimental structures of (CH2F2)⋅⋅⋅(H2O)2, (CH2F2)2⋅⋅⋅(H2O), (CH2F2)⋅⋅⋅(H2O)3, and (CH2F2)2⋅⋅⋅(H2O)2 were unambiguously identified with the aid of 18 isotopic substituted species. A subtle competition between hydrogen, halogen, and carbon bonds is observed and a detailed analysis was performed on the complex network of non-covalent interactions which stabilize each cluster. The study shows that the combination of stabilizing contact networks is able to reinforce the interaction strength through a cooperative effect, which can lead to large stable oligomers.
Data stato definitivo:	2020-02-24T16:25:23Z
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