On the mechanism of HOONO to HONO2 conversion

被引：20

作者：

Jursic, BS ^{[1
]}

Klasinc, L

Pecur, S

Pryor, WA

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[2] Rudjer Boskovic Inst, HR-10001 Zagreb, Croatia

[3] Louisiana State Univ, Inst Biodynam, Baton Rouge, LA 70803 USA

来源：

NITRIC OXIDE-BIOLOGY AND CHEMISTRY | 1997年 / 1卷 / 06期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

quantum chemical calculations; density functional theory; optimization of transition states; solvation effects; reaction mechanisms; gasphase conversion; peroxinitrous acid; nitric acid;

D O I：

10.1006/niox.1997.0154

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

We have conducted an examination (using density functional theory) of possible transition states that could lead to HNO3 from peroxynitrous acid (HOONO) and one or two water molecules. We find no transition states with free energies in the range of 20 kcal/mol, i.e., near the experimental value in solution, The implications for the mechanism of conversion of HOONO to nitrate are discussed. (C) 1997 Academic Press.

引用

页码：494 / 501

页数：8

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