Electronic effects on singlet-triplet energy splittings in aryl-cyclopentadienylidenes

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

M. Mahmodi Hashemi ¹ , M. Mirzaei ²

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تاریخ دریافت : 1394/03/09 تاریخ پذیرش : 1394/03/09 تاریخ انتشار : 1389/02/11

کلید واژه: Carbone, Cyclepentadienylidenes, Singlet-Triplet gap: Electroni,

چکیده مقاله :

Energy gaps, AXsar (X=E, H and G) (AX.,.,-=lia,„,,,InrX“dpka,) between single (s) and triplet (I) states werecalculated at B3LTP/6-3 I 1.HO" level of theory. Our results showed that electron donating substituents(G = -NHz, -OH. -CH), -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawingsubstiluents (G -CF2. and -NO:) lead to decrease the singlet-triplet energy gaps of Ar - Cana CT