شماره ركورد كنفرانس :
1771
عنوان مقاله :
Saturation and unsaturation effects on stability of divalent five membered ring: DFT calculations on carbenes, silylenes, germylenes, stanylenes and plumbylenes derivatives
پديدآورندگان :
Vessally E نويسنده
كليدواژه :
Stanylene , Plumbylene , C4H4M , C4H8M , Singlet-triplet splitting , C4H6M , stability , Carbene , Silylene , Germylene
عنوان كنفرانس :
The First Conference and Workshop on Mathematical Chemistry
چكيده فارسي :
Gibbs free energy differences between singlet and triplet states, ΔGt–s, are calculated
for C4H4M, C4H6M and C4H8M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G
(3df,2p) level. Singlet-triplet splitting, ΔGt–s, is compared for three analogues C4H4M,
C4H6M and C4H8M. The change order of ΔGt–s is (except for M = C): C4H6M > C4H8M
> C4H4M. The results of homodesmotic reaction energies show the most stability for
singlet state of C4H6M respect to C4H4M and C4H8M. In contrast, the triplet state of
C4H4M (except for M = C) is the most stable respect to C4H6M and C4H8M.
شماره مدرك كنفرانس :
1758929
