Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
107 (1997), S. 5776-5779
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Structures of all possible linear isomers of the Si-substituted cyanogen were optimized at the SCF, B3LYP, MP2, and CCSD levels of theory. At all levels of theory the most stable isomer was found to be SiNCN, while for cyanogen the most stable structure is well known to be NCCN. The theoretical ordering of the stability of the acyclic structures isSiNCN〉SiNNO〉NSiCN〉NSiNC. The difference in the order of stability of silacyanogen and cyanogen isomers is rationalized, taking into account the position of the unpaired electron on carbon in the CN radical and that on nitrogen in the SiN radical. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.475131
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