Thermochemical properties and structure of phenol-(H2O)1-6 and phenoxy-(H2O)1-4 by density functional theory

被引：36

作者：

Guedes, RC

Cabral, BJC ^{[1
]}

Simoes, JAM

Diogo, HP

机构：

[1] Univ Lisbon, Fac Ciencias, Dept Quim & Bioquim, P-1749016 Lisbon, Portugal

[2] Univ Lisbon, Ctr Fis Mat Condensada, P-1649015 Lisbon, Portugal

[3] Univ Lisbon, Fac Ciencias, Ctr Ciencias Mol & Mat, P-1749016 Lisbon, Portugal

[4] Inst Super Tecn, Ctr Quim Estrutural, P-1049001 Lisbon, Portugal

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 25期

关键词：

D O I：

10.1021/jp0000580

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：

Structural, vibrational, and thermochemical properties of phenol-(H2O)(1-6) and phenoxy radical-(H2O)(1-4) complexes were calculated by using density functional theory. The insertion of a phenol molecule in a water cluster keeps some similarities with the addition of a water molecule. The interaction of the phenoxy radical with water clusters shows a strong dependence on the cluster size. The results are compared with theoretical and experimental data for the vibrational structure of phenol-water complexes and with thermochemical data for the phenol O-H bond dissociation enthalpy.

引用

页码：6062 / 6068

页数：7

共 63 条

[1] DISPERSED FLUORESCENCE-SPECTRA OF HYDROGEN-BONDED PHENOLS IN A SUPERSONIC FREE JET [J].