2-Methoxyethanol: harmonic tricks, anharmonic challenges and chirality-sensitive chain aggregation. Issue 27 (6th July 2020)

• Record Type: Journal Article
• Authors: Gawrilow, Maxim; Suhm, Martin A.
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 27(2020)
• Page Start: 15303
• Page End: 15311
• Publication Date: 2020-07-06
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp02488k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Simple mass-scaling of the torsional proton in 2-methoxyethanol emulates strong mixing with a skeletal motion observed in experiment. Abstract : The Raman spectrum of jet-cooled, nearly monoconformational 2-methoxyethanol reveals a strong, aggregation-sensitive resonance in the backbone stretching region and pronounced chirality-dependent dimerisation effects in the OH stretching region. These effects are disentangled by a dual-detection scheme which simultaneously probes the two spectral regions. The performance of mass-scaled harmonic wavenumber predictions and of vibrational perturbation theory in reproducing these spectral features is explored.