Supported by the National Natural Science Foundation of China ; Jiangxi Province.
Introduction α-Aminonitrile(or aminoacetonitrile) is a kind of reactive bioorganic molecules, and it may exist in insterstellar clouds. its importance lies in that a-aminonitrile may play a role in the generation of ...
The tautomerism of formamide has been investigated by ab initio calculation using RHF/4-31G basis set. The change in some physical properties along the reaction path is presented. In the study of molecular reaction ki...
Supported by the National Natural Science Foundation of China
Introduction Thioformamide plays an important role in the organic and biochemical processes. Up to now, there are some reports on the static state study of its thione and thiol form tautumors, but few papes on the mec...
The ab initio calculations were performed by the intrinsic reaction coordinated(IRC) method for the reaction paths of the dehydrogenations of methylenimine. We determined the geometries and energies of the transition ...
This work was supported by the State Natural Science Foundation of China
The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method. The results show that...