A General Treatment to Study Molecular Complexes Stabilized by Hydrogen‐, Halogen‐, and Carbon‐Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m. (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. Volume 131:Number 25(2019)
• Page Start: 8525
• Page End: 8530
• Publication Date: 2019-05-16
• Subjects: Difluormethan -- Molekulare Cluster -- Nichtkovalente Wechselwirkungen -- Quantenchemie -- Rotationsspektroskopie; Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.201902753
• Languages: English
• ISSNs: 0044-8249

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 : Gut vernetzt : Vier verschiedene Difluormethan‐Wasser‐Heterocluster wurden mit einem Ansatz beobachtet und analysiert, der die hohe Auflösung und Empfindlichkeit moderner Mikrowellenspektroskopie mit auf quantenchemischen Rechnungen basierenden Screening‐Verfahren kombiniert. Die Analyse zeigt dabei ein komplexes Netzwerk nichtkovalenter Wechselwirkungen auf.