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Conformational Equilibria of 2‐Methoxypyridine⋅⋅⋅CO 2 : Cooperative and Competitive Tetrel and Weak Hydrogen Bonds
Author(s) -
Cheng Wanying,
Zheng Yang,
Herbers Sven,
Zheng Huaili,
Gou Qian
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000910
Subject(s) - chemistry , hydrogen bond , molecule , covalent bond , non covalent interactions , hydrogen , population , computational chemistry , crystallography , organic chemistry , demography , sociology
The rotational spectrum of 2‐methoxypyridine⋅⋅⋅CO 2 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 ≈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 CO 2 adsorbents, one might prefer candidates with multiple interactions in one site over candidates with few but strong interactions.