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.File in questo prodotto:
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