Relative propensity of methanol and silanol towards hydrogen bond formation
1992; Elsevier BV; Volume: 191; Issue: 6 Linguagem: Inglês
10.1016/0009-2614(92)85586-y
ISSN1873-4448
AutoresPiero Ugliengo, Andreas Bleiber, E. Garrone, Joachim Sauer, Anna Maria Ferrari,
Tópico(s)Analytical Chemistry and Chromatography
ResumoAb initio techniques are used to study the interaction of hydrogen-bonded pairs of molecules: (H3SiOH)2 (SS), (CH3OH)2 (MM), (H3SiOH)…(CH3OH) (SM), (CH3OH)…(H3SiOH) (MS). MM has been observed in the gas phase; SS mimics the interaction of silanols at the surface of hydroxylated silica; SM and MS the interaction of methanol with the silica hydroxyl groups. The stability of the complexes is in the order: SM ⪢ SS ≈ MM ⪢ MS. This is in accord with a more acidic hydrogen and a less basic oxygen in silanol than in methanol. H bonding appears basically related to electrostatic interactions, and the description of the molecular electrostatic potential by a set of charges yields a satisfactory picture of pair formation.
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