4.5 Article

Conformational Equilibria of 2-Methoxypyridine...CO2. Cooperative and Competitive Tetrel and Weak Hydrogen Bonds

Journal

CHEMPHYSCHEM
Volume 22, Issue 2, Pages 154-159

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202000910

Keywords

conformational equilibria; Fourier transform microwave spectroscopic technique; rotational spectroscopy; tetrel bond; weak hydrogen bond

Funding

  1. National Natural Science Foundation of China [21703021]
  2. Natural Science Foundation of Chongqing, China [cstc2018jcyjAX0050]
  3. Fundamental Research Funds for the Central Universities [2020CDJXZ002]

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The rotational spectrum of 2-methoxypyridine...CO2 reveals the presence of two stable isomers stabilized by various weak interactions, with a relative population ratio of approximately 2.5. The study emphasizes the importance of multiple interactions in CO2 adsorbents, as opposed to few but strong interactions for enhanced performance. Discussions on non-covalent interactions within isomers are based on Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses.
The rotational spectrum of 2-methoxypyridine...CO2 was recorded and analysed employing a cavity-based Fourier transform microwave spectrometer, complemented with quantum chemical calculations which predicted three possible isomers within energies less than 1000 cm(-1). The two most stable isomers were observed in the pulsed jet, which are stabilized by a network of C...N/O tetrel and C-H...O weak hydrogen bonds. The relative population ratio of the two detected isomers was estimated to be N-I/N-II approximate to 2.5. The competition and cooperation of the present non-covalent interactions in both isomers are discussed within the framework of Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses. The study shows, that when looking for CO2 adsorbents, one might prefer candidates with multiple interactions in one site over candidates with few but strong interactions.

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