Generation of NNBN via photolysis of B(N3)3 in low-temperature argon matrices:: IR spectra and ab initio calculations
Generation of NNBN via photolysis of B(N3)3 in low-temperature argon matrices:: IR spectra and ab initio calculations
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DOI：
10.1021/jp9812684
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发表时间：
1998-07-30
影响因子：
2.9
通讯作者：
Gilbert, JV
中科院分区：
文献类型：
--
作者：
Al-Jihad, IA;Liu, B;Gilbert, JV
B(N-3)(3)在低温Ar基质中被分离出来，并测定了它的FTIR光谱。光谱与已知的气相光谱一致，并观察到由于B-10和B-11的天然丰度而产生的分裂。在UV光解过程中，线型分子NNBN的2100、1861和1803 cm(-1)处出现新的峰，B(N-3)(3)峰衰变。报道了B-10和B-11同位素异构体B(N3)3[MP2/6-31G(D)]和NNBN[CCSD(T)/6-311G“]的几何构型优化和基态频率的计算，并与红外光谱观察到的基态频率进行了比较，讨论了B(N-3)(3)的光解机理。
B(N-3)(3) was isolated in a low-temperature argon matrix and its FTIR spectrum measured. The spectrum was consistent with the known gas-phase spectrum, and splitting due to the natural abundances of B-10 and B-11 was observed. Upon UV photolysis, new peaks at 2100, 1861, and 1803 cm(-1) assigned to the linear molecule NNBN appeared as the B(N-3)(3) peaks decayed. Geometry optimizations and calculations of the ground-state frequencies for B-10 and B-11 isotopomers B(N3)3 [MP2/6-31G(d)] and NNBN [CCSD(T)/6-311G"] are reported, and the frequencies are compared to those observed in the IR spectra. The photolytic decomposition mechanism of B(N-3)(3) is discussed.