The Influence of Various Solvents on Energetic Property and Stability in C5H4 Divalent Five-Membered Ring: A DFT Studies
نویسنده
چکیده
By using density functional theory (DFT) in B3LYP/6-311++G(d, p) level of theory and conductor-like polarizable continuum modem (CPCM) we examined solvent effects on energy levels in C 5 H 4 for both singlet and triplet states. For this purpose, different solvents, such as gaseous and aqueous solvents, Diethyl ether, Nitro methane, DMSO, Acetonitrile, Methanol, Ethanol, Acetone, Dichloroethane, THF, Aniline, Chlorobenzene, Chloroform, diethyl ether, dichloromethane, toluene, benzene, CCl 4 , cyclohexane, and heptanes, were used Selectively. The findings suggest that selecting a different solvent changes level of energy, Electrophilicity, Chemical hardness, Chemical potential, and dipole moment for both singlet and triplet states, due to changes in aprotic or perotic properties of solvent. Based on the results, the most stable structure for C 5 H 4 is achieved when the solvent used for both singlet and triplet state is in gaseous phase while the lowest stability is observed when an aqueous solvent is employed for both singlet and triplet states.
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