ArticleMaterials (Basel, Switzerland)2021
New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations.
Article in Materials (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Electron-Donating Benzenethiols Direct Rapid Formation of Plasmonic Gold Nanoflowers.Small (Weinheim an der Bergstrasse, Germany) · 2026Article
- Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT.Molecules (Basel, Switzerland) · 2022Article
- SI: Advances in Density Functional Theory (DFT) Studies of Solids.Materials (Basel, Switzerland) · 2022Article
- Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study.Materials (Basel, Switzerland) · 2022Article
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Abstract
The dynamics of 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a tentative crystal structure, based on its similarity with 4-methoxybenzaldehyde, is considered and evaluated. The excellent agreement between calculated and experimental spectra allows a confident assignment of the vibrational modes. Several spectral features in the INS spectra are unambiguously assigned and torsional potential barriers for the methyl groups are derived from experimental frequencies. The intramolecular nature of the potential energy barrier for methyl rotation about O-CH
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