Abstract

Reza Soleymani^1*, Khalil Ghesmat-Konandeh² and Reihaneh Dehghanian Dijvejin²

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 C₅H₄ 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, CCl₄, 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 C₅H₄ 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.

DFT; CPCM; Singlet–Triplet; Carbenes

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