Singlet-Triplet Energy Splitting of Divalent Five-Membered Ring NI2C2H2C (M = N,P, As and Sb)
محورهای موضوعی : Journal of Physical & Theoretical ChemistryM. M. Hashemi 1 , M. Mirezaei 2
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کلید واژه: Carbene, Heteroatem, Five-Membered Ring: Singlet-Tr,
چکیده مقاله :
In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet(s) and triplet 0) states of 5.12C3H2C, I m (\4 N. P. As and Sb) were calculated and compared with thoseanalogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showedthat Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. In contrast, the ACL., for1dd and Is, are more than 1', and I respectively. The AG,., between singlet and triplet states of If and 1'd,were changed in the order: l vt,> I As > 1>1 >1 IN; 1'Sb >1 rcs > 1>Uw, respectively.
