A General Treatment to Study Molecular Complexes Stabilized by Hydrogen‐, Halogen‐, and Carbon‐Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m. Issue 25 (16th May 2019)

• Record Type: Journal Article
• Authors: Calabrese, Camilla; Li, Weixing; Prampolini, Giacomo; Evangelisti, Luca; Uriarte, Iciar; Cacelli, Ivo; Melandri, Sonia; Cocinero, Emilio J.
• Is Part Of: Angewandte Chemie international edition. Volume 58:Issue 25(2019)
• Page Start: 8437
• Page End: 8442
• Publication Date: 2019-05-16
• Subjects: difluoromethane -- molecular clusters -- non-covalent interactions -- quantum-chemical calculations -- rotational spectroscopy; Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201902753
• Languages: English
• ISSNs: 1433-7851

Abstract

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 (CH2 F2 )⋅⋅⋅(H2 O)2, (CH2 F2 )2 ⋅⋅⋅(H2 O), (CH2 F2 )⋅⋅⋅(H2 O)3, and (CH2 F2 )2 ⋅⋅⋅(H2 O)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. Abstract : Stuck together : Four different difluoromethane–water heteroclusters have been observed and analyzed using an approach that combines the high resolution and sensitivity of modern microwave spectroscopy and accurate screening protocols based on quantum‐mechanical calculations. The analysis highlights a complex network of non‐covalent interactions.