Isocyanogen (NCNC) and diisocyanogen (CNNC): Structures and some spectroscopic properties
1989; Elsevier BV; Volume: 157; Issue: 5 Linguagem: Inglês
10.1016/0009-2614(89)87276-8
ISSN1873-4448
Autores Tópico(s)Advanced Chemical Physics Studies
ResumoAb initio MO calculations have been carried out for the (C2N2) potential energy surface. Geometries, harmonic vibrational frequencies and IR intensities of diisocyanogen (CNNC), isocyanogen (CNCN) and cyanogen (NCCN) were computed at MP2/ 6-31G* and MP2/6-311G*. Employing empirical corrections on the directly computed values, the bond lengths, rotational constants and fundamental vibrational frequencies of CNNC and CNCN are predicted. These data allow the identity of the (CN)2 species generated in a recent experiment to be determined. Finally, transition structures for interconversion between three isomers are located (at MP2/6-31G*), and energetic data discussed.
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