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Evolution of Chemical Bonding during HCN⇄HNC Isomerization as Revealed through Nuclear Quadrupole Hyperfine Structure
Author(s) -
Bechtel Hans A.,
Steeves Adam H.,
Wong Bryan M.,
Field Robert W.
Publication year - 2008
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200705399
Subject(s) - hyperfine structure , quadrupole , isomerization , chemistry , ab initio , excitation , atomic physics , atom (system on chip) , physics , organic chemistry , quantum mechanics , catalysis , computer science , embedded system , biochemistry
Hyperfine reporter : Millimeter‐wave absorption measurements and ab 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.