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Conformation and bonding of 2-methoxypyridine and its monohydrate from rotational spectra
Wanying Cheng1, Yang Zheng1, Gang Feng1
1Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
Abstract:
Rotational spectra of 2-methoxypyridine and its monohydrate have been characterized by pulsed jet Fourier transform microwave spectroscopy and complementary ab initio calculations. Rotational spectra of the parent monomer and seven mono-substituted isotopologues (13C and 15N) were measured in natural abundance, which allow determining the accurate structure of the skeleton of 2-methyoxypyridine. The barrier to the methyl internal rotation was determined from the A/E torsional symmetry species of the rotational transitions. For the 2-methyoxypyridine⋯H2O complex, rotational spectra of the parent dimer and isotopologues formed with isotopically enriched water (H218O, HOD, DOH and D2O) indicate that the observed isomer is stabilized by a strong OH⋯N and a secondary bifurcated (CH)2⋯O weak hydrogen bonds. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied and visualized to have a better understanding of the non-covalent interactions in 2-methyoxypyridine⋯H2O.
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