Matrix isolation and ab initio study of the hydrogen-bonded H2O2-CO complex

被引：0

作者：

Lundell, J ^{[1
]}

Jolkkonen, S ^{[1
]}

Khriachtchev, L ^{[1
]}

Pettersson, M ^{[1
]}

Räsänen, M ^{[1
]}

机构：

[1] Univ Helsinki, Phys Chem Lab, FIN-00014 Helsinki, Finland

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2001年 / 7卷 / 08期

关键词：

ab initio calculations; hydrogen bonds; hydrogen peroxide; IR spectroscopy;

D O I：

10.1002/1521-3765(20010417)7:8<1670::AID-CHEM16700>3.0.CO;2-N

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure, energetics, and infrared spectrum of the H2O2-CO complex have been studied computationally with the use of ah initio calculations and experimentally by FTIR matrix isolation techniques. Computations predict two stable conformations for the H2O2-CO complex, both of which show almost Linear hydrogen bonds between the subunits. The carbon-attached HOOH-CO complex is the lower-energy form, and it has an interaction energy of -9.0 kJ mol(-1) at the CCSD(T)/6-311++G(3df,3pd)//MP2/6-311++G(3df,3pd) level. The higher-energy form, HOOH-OC, has an interaction energy of -4.7 kJ mol(-1).

引用

页码：1670 / +

页数：10

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