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Ab initio G4 calculations have been performed to investigate the singlet-triplet gap in a series of 66 simple carbenes. Energies and geometries were analyzed. An additive model has been explored that include four interaction terms. An abnormal behavior of the cyano group has been found. The C absolute shieldings of the carbenic carbon atom were calculated at the GIAO/B3LYP/6-311++G(d, p).

Pertenece a



Alkorta, Ibon -  Elguero, José - 

Id.: 70872033

Idioma: eng  - 

Versión: 1.0

Estado: Final

Palabras claveSinglet -  triplet gap - 

Tipo de recurso: Artículo  - 

Tipo de Interactividad: Expositivo

Nivel de Interactividad: muy bajo

Audiencia: Estudiante  -  Profesor  -  Autor  - 

Estructura: Atomic

Coste: no

Copyright: sí

: closedAccess

Requerimientos técnicos:  Browser: Any - 

Relación: [References] MINECO/ICTI2013-2016/CTQ2015-63997-C2-2-P
[References] http://dx.doi.org/10.1016/j.cplett.2017.10.059
[References] Sí

Fecha de contribución: 19-may-2018


* doi: 10.1016/j.cplett.2017.10.059
* issn: 0009-2614
* Chemical Physics Letters 691: 33-36 (2018)

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