RELATIVE PROPENSITY OF METHANOL AND SILANOL TOWARDS HYDROGEN-BOND FORMATION

被引：35

作者：

UGLIENGO, P ^{[1
]}

BLEIBER, A ^{[1
]}

GARRONE, E ^{[1
]}

SAUER, J ^{[1
]}

FERRARI, AM ^{[1
]}

机构：

[1] INST PHYS CHEM, W-1199 BERLIN, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85586-Y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab 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 almost-equal-to 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.

引用

页码：537 / 547

页数：11

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[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].