Kun Dong

[ 1 ] - Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Substitution effects are probed for novel N-heterocyclic stannylenes (NHSns), including 1,4-di(R)-tetrazole-5-stannylenes (1R), and 1,3-di(R)-tetrazole-5-stannylenes (2R), using B3LYP/6-311++G** level of theory. Nucleophilicity, multiplicity, and stability of 1R and 2R are calculated; with R = H, methyl, ethyl, i-propyl, t-butyl, Ph, OH, methoxy, NO2, CN and CF3. Asymmetric 2H appears more nucl...