Elec tron don ating and electron w ithdrawi ng groups effects at ȕ-positio n of seve n membered ring C۶H۷MX ( M=C, Si , Ge , Sn , P b) using c omputational method

The c hemistry of the divalent Carbenes , Silylenes , Germylenes, Stanylenes and Plumby lenes has been extensi vely discuss ed[۱]. Since, these compounds ar e unstable forexperim ental analysis studies o n the carb enes and their analogues have bee n carried out by theoretical calculation chemistry[۲]. For this purpos e, the density functional theory ( DFT) calculation were carried out to study the substitution effect at ȕ-position o n the singl et-triplet spl itting C۶H۷ MX (X= -NH۲,-OH, -CH۳, -H, -Br, -Cl, -F, -C F۳, -NO۲ and M=C, Si , Ge , Sn , Pb). Other geometrical parameters such as b ond lengths, bond angles, Mulliken charge at atoms, HOMO and LUMO energies, dipole Mom ent (D) and dihedral angle was calculated .

کلیدواژه ها:

Gaussian ، Carbenes ، ȕ-Positio n ، Computational meth od