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.

引用

页码：2974 / 2981

页数：8

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