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.
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.. - In: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION. - ISSN 1433-7851. - STAMPA. - 58:25(2019), pp. 8437-8442. [10.1002/anie.201902753]
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m
Li W.;Evangelisti L.;Melandri S.;
2019
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.File | Dimensione | Formato | |
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A General Treatment to Study Molecular.pdf
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