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Theoretical study of the hydrogen bonding ability of phenol and its ortho, meta and para substituted derivatives

✍ Scribed by M. Remko; J. Polcin

Publisher: Elsevier Science
Year: 1977
Weight: 246 KB
Volume: 11
Category: Article
ISSN: 0378-4487
DOI: 10.1016/0378-4487(77)80037-x

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✦ Synopsis

The intermolecular hydrogen bond of the systems phenol-ammonia and phenol-formamide was investigated by means of the semi-empirical CNDO/Z method. The effect of the ortho, meta and para methoxy substitution in the benzene ring on the strength of the intermolecular hydrogen bond was also studied in the phenol-formamide system, Our calculations, which with experimental data, have shown that ortho and para methoxy substitution reduces the energy of the intermolecular hydrogen bond of the phenol-formamide system.

Meta methoxy substitution, however, increases the hydrogen bond energy compared with the unsubstituted phenol,

The complexes investigated form strong hydrogen bonds with energy intervals of 43-49 kJ mol -1 at distances 0 ,..X (X=N,O) 0,250 -0,260 nm,

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