ArticleThe journal of physical chemistry. A2020
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation.
Article in The journal of physical chemistry. A, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.Journal of computer-aided molecular design · 2023Review
- Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH.Molecules (Basel, Switzerland) · 2022Article
- A Journey from Thermally Tunable Synthesis to Spectroscopy of Phenylmethanimine in Gas Phase and Solution.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The conformational isomerism of isopropylamine and n-propylamine has been investigated by means of an integrated strategy combining high-level quantum-chemical calculations and high-resolution rotational spectroscopy. The equilibrium structures (and thus equilibrium rotational constants) as well as relative energies of all conformers have been computed using the so-called "cheap" composite scheme, which combines the coupled-cluster methodology with second-order Møller-Plesset perturbation theory for extrapolation to the complete basis set. Methods rooted in the density functional theory have been instead employed for computing spectroscopic parameters and for accounting for vibrational effects. Guided by quantum-chemical predictions, the rotational spectra of isopropylamine and n-propylamine have been investigated between 2 and 400 GHz with Fourier transform microwave and frequency-modulation millimeter/submillimeter spectrometers. Spectral assignments confirmed the presence of several conformers with comparable stability and pointed out possible Coriolis resonance effects between some of them.
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Registered trials
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