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

الموضوعات : Journal of Physical & Theoretical Chemistry

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

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تاريخ الإرسال : 05 السبت , شعبان, 1436 تاريخ التأكيد : 05 السبت , شعبان, 1436 تاريخ الإصدار : 13 الأحد , ذو القعدة, 1430

الکلمات المفتاحية: Nano structures of Fullerene, , AM1 calculations, Cycloadditions,

ملخص المقالة :

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