Electronic structure and molecular properties of the octacyanorhenate ReCN83- and ReCN82- complexesReportar como inadecuado




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Resumen

We report scalar and four component relativistic density functional calculations on octacyanorhenate ReCN82- and ReCN83- complexes. The relativistic calculations predict that the molecular g-tensor of the paramagnetic ReCN82- complex is isotropic. The calculated optical electronic transitions for both complexes with a polarizable continuum model using a time dependent density functional TDDFT-B3LYP formalism suggest that the ReCN83- complex may distort towards dodecahedral geometry in solution. The electronic excitations of LMCT type of ReCN82- are displaced at very high wavelengths with significant oscillator strength values which is characteristic of Re compounds having luminescent behaviour. Thus, our calculations predict that ReCN82- could be luminescent.



Autor: David, Jorge; - Mendizábal Emaldía, Fernando; - Arratia Pérez, Ramiro; -

Fuente: http://repositorio.uchile.cl/



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