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The quasi-symmetric OHN and ODN bridges in the adducts of 3,5-dimethylpyridine with 3,5-dinitrobenzoic acid.
Autorzy
Rok wydania
1998
Czasopismo
Journal of Molecular Structure
Numer woluminu
440
Strony
175-185
DOI
10.1016/S0022-2860(97)00237-8
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The crystal structure of the adduct of 3,5-dimethylpyridine and 3,5-dinitrobenzoic acid (DMP-DNB) has been determined at room temperature and 80 K for both undeuterated and deuterated compounds. The monoclinic crystals are isomorphous, space group P2 l/C and Z = 4. Very strong OHN hydrogen bonds are almost linear with fully disordered (1 : 1 ) bridge hydrogen atoms between oxygen and nitrogen atoms. This is well reflected in the difference in electron density ° maps the contours of which depend both on cooling and deuteration. The intramolecular hydrogen bond lengths are 2.550(2) A for the (OHN) and 2.563(2) ,& for (ODN) at room temperature and 2.529(2) ,& for (OHN) and 2.531(2) A for (ODN) at 80 K. Therefore, there is a small but meaningful isotope effect upon the O" .N hydrogen bridge length at room temperature and no Ubbelohde isotope effect is observed at 80 K. The infra-red spectra show very broad stretching protonic bands in the 200-1600 cm -l range. The isotopic ratio v(H)/v(D) at room temperature is about 1.1
Słowa kluczowe
X-ray crystallography, Hydrogen bonding, Ion, 5-Dimethylpyridine-3, 5-dinitrobenzoic acid adduct
Adres publiczny
https://doi.org/10.1016/S0022-2860(97)00237-8
Strona internetowa wydawcy
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