Ab initio SCF and CI calculations are reported for n6 in D6h symmetry. The result confirms previous calculations that free N6 is not stable. The calculated (n → π*)1 transition energy at 391 nm is in agreement with λmax = 380 nm observed in absorption in the condensed phase. It is conjectured that N6 may be formed as a short-lived species in a matrix at low temperatures during photochemical reaction.

Can hexazine (N_6) be stable?

CIMIRAGLIA, Renzo;
1981

Abstract

Ab initio SCF and CI calculations are reported for n6 in D6h symmetry. The result confirms previous calculations that free N6 is not stable. The calculated (n → π*)1 transition energy at 391 nm is in agreement with λmax = 380 nm observed in absorption in the condensed phase. It is conjectured that N6 may be formed as a short-lived species in a matrix at low temperatures during photochemical reaction.
1981
T. K., Ha; Cimiraglia, Renzo; M. N., Nguyen
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1808750
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