Cyeloaddition Reactions Between C30 and Huta- 1,3 -diene An ab initio Study

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Seeid Abedini Khorrami ¹ , Shahram Moradi ² , Hajar Mohammadzadeh Bahar ³

1 - -
2 - -
3 - -

تاریخ دریافت : 1394/03/02 تاریخ پذیرش : 1394/03/02 تاریخ انتشار : 1388/08/10

کلید واژه: Nano structures of Fullerene, , AM1 calculations, Cycloadditions,

چکیده مقاله :

Cycloaddition reaction between C30 and hula-I, 3-diene was studied within the Snimework of AM I (RHF)level. The reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.Thermodynamics parameters and stability energy and innsation state are evaluated in three Valence isomers