Combined DFT and NBO study on the electronic basis of Si...N-beta-donor bond.
Two groups of isoelectronic molecules with different SiXN (X=C, N, O ) units are analyzed by a combined DFT and NBO study to investigate the electronic basis of Si...N-beta-donor bond. The influence of various energy components on the formation of Si...N-beta-donor bond is explored. The importance of the electron delocalization from the lone pair of nitrogen atom into the acceptor-orbitals connected with Si atom is elicited by our calculations. The electron delocalization from the lone pair of nitrogen atom into the antibonding orbital of Si-X bond is quite different among the isoelectronic molecules with various types of SiXN units.
Yin
Bing
B
College of Chemistry, Beijing Normal University, Beijing, 100875, People's Republic of China.
Huang
YuanHe
Y
Wang
Guo
G
Wang
Yang
Y
D004583:Electrons; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D013816:Thermodynamics
D009584:Nitrogen; D012825:Silicon