Reactions of Laser-Ablated U Atoms with HCN: Infrared Spectra in Solid Argon and Quantum Chemical Calculations for HUNC

被引：9
|
作者：
Gong, Yu [1 ]
Cho, Han-Gook [2 ]
Andrews, Lester [1 ]
机构：
[1] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA
[2] Incheon Natl Univ, Dept Chem, Inchon 406772, South Korea
来源：
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY | 2015年 / 18期
关键词：
Matrix isolation; IR spectroscopy; Uranium; Isocyanide ligands; Density functional calculations; DENSITY-FUNCTIONAL THERMOCHEMISTRY; HYDROGEN-CYANIDE; THEORETICAL EVIDENCE; URANIUM ATOMS; COMPLEXES; THORIUM; MOLECULES;
D O I：
10.1002/ejic.201500317
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Reactions of laser-ablated U atoms with HCN produce HUNC, which is identified from its argon matrix infrared spectrum of strong N-C and U-H stretching modes at 2028 and 1417 cm(-1). B3LYP calculations show that the unobserved HUCN isomer has a 6.3 kcal/mol higher energy, and its C-N stretching mode is about 125 cm(-1) higher with more than an order of magnitude weaker intensity. Complementary experiments were done with thorium and group 4 metal atoms to form the analogous HMNC species for comparison and to demonstrate metal dependence for these new metal-bearing product absorptions.
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页码：2974 / 2981
页数：8
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