Geometry and energy calibration studies are done for arriving at a proper ECP for tellurium containing compounds. Among the various d-function included ECPs cc-pwCVTZ-PP and def2-TZVP give more reliable results. Non-catalytic and base/radical initiated hydrotelluration reactions are computationally studied using the calibrated def2-TZVP, with a special focus on the regio-and stereoselective formation of vinyl tellurides. The explored gas phase reaction mechanism indicates the addition of tellurol to unsaturated carbon-carbon triple bond via a concerted transition structure. Regioselectivity has been noticeably realized in presence of both base and radical mediated hydrotelluration leading to Markovnikov and anti-Markovnikov product respectively.

进行了几何和能量校准研究，以求得含碲化合物的适当ECP。在包括的各种d函数中，cc-pwCVTZ-PP和def2-TZVP给出了更可靠的结果。使用校准的def2-TZVP对非催化和基础/自由基引发的加氢脱氢反应进行了计算研究，特别关注乙烯基碲化物的区域和立体选择性形成。探索的气相反应机理表明，通过协调的过渡结构，在不饱和碳-碳三键中加入了碲。在存在分别导致马尔可夫尼可夫产物和反马尔可夫尼可夫产物的碱和自由基介导的水硬化的同时，区域选择性已经明显实现。