Three-membered BeXP （X = C, Si, Ge） and CYP （Y = O, S, Se） rings are theoretically investigated using density functional theory （DFT） methods at the B3LYP/6-311＋G^＊ and B3PW91/6-311＋G^＊ levels of theory. The...Three-membered BeXP （X = C, Si, Ge） and CYP （Y = O, S, Se） rings are theoretically investigated using density functional theory （DFT） methods at the B3LYP/6-311＋G^＊ and B3PW91/6-311＋G^＊ levels of theory. The research results show that the size of atoms has a great influence on the structural stability of these species. The wiberg bond indexs （WBIs） suggest the existence of delocalization in these structures. Negative nucleus-independent chemical shift （NICS） values for these species indicate that a strong ring current exists in these three-membered structures （Cs symmetry）. A detailed molecular orbital （MO） analysis further reveals that a delocalized π MO strengthens the structural stability and makes these species show strong aromatic characters.展开更多
基金supported by the 111 Project B07012 of China and the National Natural Science Foundation of China (No. 20773014)
文摘Three-membered BeXP （X = C, Si, Ge） and CYP （Y = O, S, Se） rings are theoretically investigated using density functional theory （DFT） methods at the B3LYP/6-311＋G^＊ and B3PW91/6-311＋G^＊ levels of theory. The research results show that the size of atoms has a great influence on the structural stability of these species. The wiberg bond indexs （WBIs） suggest the existence of delocalization in these structures. Negative nucleus-independent chemical shift （NICS） values for these species indicate that a strong ring current exists in these three-membered structures （Cs symmetry）. A detailed molecular orbital （MO） analysis further reveals that a delocalized π MO strengthens the structural stability and makes these species show strong aromatic characters.
