Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1-5 and NU(NN)1-6 Complexes in Solid Argon
Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1-5 and NU(NN)1-6 Complexes in Solid Argon
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DOI：
10.1021/ic401857u
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发表时间：
2013-09-02
影响因子：
4.6
通讯作者：
Gagliardi, Laura
中科院分区：
文献类型：
--
作者：
Andrews, Lester;Wang, Xuefeng;Gagliardi, Laura
在4 K下，激光烧蚀的U原子与N-2分子在过量氩气中的共沉积过程中发生反应，产生了强烈的NUN和较弱的UN吸收。退火处理增加了NUN（NN）（1，2，3，4，5）和NU（NN）（1，2，3，4，5，6）铀氮化物配合物的新的吸附过程。当初级NUN（NN）周围的次级配位层（1，2，3，4，5）和NU（NN）（1，2，3，4，5，6）络合物由氩变为 * 氮：电子结构和能量及频率计算为这些配合物的鉴定和进一步表征N当量U当量N和UN核心分子作为末端铀提供了支持氮化物与完整的三键。
Reactions of laser-ablated U atoms with N-2 molecules in excess argon during co-deposition at 4 K gave intense NUN and weaker UN absorptions. Annealing increased progressions of new absorptions for the NUN(NN)(1,2,3,4,5) and NU(NN)(1,2,3,4,5,6) uranium nitride complexes. Small matrix shifts are observed when the secondary coordination layers around the primary NUN(NN)(1,2,3,4,5) and NU(NN)(1,2,3,4,5,6) complexes are changed from argon to *nitrogen: Electronic structure and energy and frequency calculations provide support for the identification of these complexes and further characterization of the N equivalent to U equivalent to N and UN core molecules as terminal uranium nitrides with full triple bonds.