Tetrasulfur tetranitride and its selenium analogs: ab initio and DFT calculations

Abstract

The eight-membered ring systems of SenS4−nN4 (n=0–4) with weak transannular bondings between chalcogen elements are examined with the DFT and MP2 methods. The previously known cage conformations turn out to be the most stable structure for all molecular systems under investigation. The chair conformations are also found to be stable local minima. It is also concluded that the DFT method is far more superior to the MP2 method in predicting the weak transannular inter-chalcogen bondings. The DFT and MP2 methods get to agree with each other if the transannular inter-chalcogen bondings are weakened enough as in the case of the chair conformations.