Evolution of chemical bonding during HCN⇆HNC isomerization as revealed through nuclear quadrupole hyperfine structure

被引：19

作者：

Bechtel, Hans A. ^{[1
]}

Steeves, Adam H. ^{[1
]}

Wong, Bryan M. ^{[2
]}

Field, Robert W. ^{[1
]}

机构：

[1] MIT, Dept Chem, Cambridge, MA 02139 USA

[2] Sandia Natl Labs, Dept Chem Mat, Livermore, CA 94551 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2008年 / 47卷 / 16期

关键词：

ab initio calculations; gas-phase reactions; isomerization; reaction mechanisms; rotational spectroscopy;

D O I：

10.1002/anie.200705399

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Graph Presented) Hyperfine reporter: Millimeter-wave absorption measurements andab initio calculations show that nuclear quadrupole hyperfine structure (hfs) is highly sensitive to the extent of bending excitation in HCN and HNC. These results indicate that hfs serves as a reporter of progress along the isomerization reaction coordinate and can reveal mechanistic information about this process. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2969 / 2972

页数：4

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