Spectroscopic Identification of the Heterocumulenic Isocyanatoborane Radical HBNCO.
Spectroscopic Identification of the Heterocumulenic Isocyanatoborane Radical HBNCO.
复制标题
DOI：
10.1021/acs.jpclett.2c00208
复制
发表时间：
2022-03
期刊：
影响因子：
--
通讯作者：
Lina Wang;Xiaolong Li;Xin Jiang;Xiaoqing Zeng;Mingfei Zhou
中科院分区：
文献类型：
--
作者：
Lina Wang;Xiaolong Li;Xin Jiang;Xiaoqing Zeng;Mingfei Zhou
通过激光烧蚀硼原子与HNCO的反应以及固体氖基质中氢键分子-自由基复合物BNH···CO的光诱导化学转化，产生了高度难以捉摸的异氰酸基硼烷自由基HBNCO。红外光谱和理论研究表明，HBNCO自由基具有准线性的B <$N <$C <$O杂累积结构，未成对电子主要位于硼原子上。这与等电子类似物HCCCO和NCCO的成键性质形成鲜明对比，其中未配对电子位于末端CO部分。
The highly elusive isocyanatoborane radical HBNCO has been generated by the reaction of laser-ablated boron atoms with HNCO and also by the light-induced chemical transformation of the hydrogen-bonded molecule-radical complex BNH···CO in solid neon matrix. IR spectroscopic and theoretical studies indicate that the HBNCO radical possesses a quasilinear B═N═C═O heterocumulenic structure with the unpaired electron mainly located at the boron atom. This is in sharp contrast to the bonding properties of the isoelectronic analogues HCCCO and NCCO, in which the unpaired electron is located at the terminal CO moiety.