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• W2059647673 abstract "Complex of 4-dimethylamino-2,6-dimethylpyridine N-oxide with 4-toluenesulphonic acid (4-NMe2–2,6–Me2–PyO·HOTs) was studied by X-ray diffraction, FTIR spectroscopy and ab initio HF calculations. The crystal is monoclinic, space group P21/c with a=8.527(2), b=26.200(5), c=7.4910(10) Å, β=91.22(3)°. The proton is transferred from the acid to the N-oxide and oxygen atoms of the SO3 group show strongly elongated ellipsoids. The average O⋯O distance is 2.539(10) Å and the O(4)–H⋯O(1) angle is 168(8)°. The HF/6-31G(d,p) method predicts hydrogen bonded ion pair with slightly longer hydrogen bond than that in the crystal. The FTIR spectrum of the complex shows a broad band at ca. 2360 cm−1 caused by the OH stretching vibration. Relations between geometrical parameters of the OHO bridge, based on the results of X-ray diffraction studied for 93 hydrogen bonded complexes of N-oxides with phenols and carboxylic acids, acids salts of carboxylic acids, and basic salts of N-oxides and betaines covering a broad ΔpKa range from −11.56 to 5.0, are proposed." @default.
• W2059647673 created "2016-06-24" @default.
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• W2059647673 date "1999-06-01" @default.
• W2059647673 modified "2023-10-18" @default.
• W2059647673 title "X-ray, FTIR and ab initio HF studies of OHO hydrogen bond in 4-dimethylamino-2,6-dimethylpyridine N-oxide 4-toluenesulphonate. Proton transfer in O·H·O complexes and correlation between the O⋯O, C–O and N–O distances and ΔpKa" @default.
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• W2059647673 doi "https://doi.org/10.1016/s0022-2860(98)00661-9" @default.
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