Energetic Property and Aromaticity in various Divalent Carbenes Derivatives: DFT and NMR Studies

Reza Soleymani¹*, Reihaneh Dehghanian Dijvejin² and Asiyeh Fallahi Gozal Abad Hesar²

¹Young Researchers Club, Shahre-rey Branch, Islamic Azad University, Tehran, Iran. ²Department of Chemistry, Shahre-rey Branch, Islamic Azad University, Tehran, Iran.

ABSTRACT:

All parameters optimization singlet and triplet states of divalent three, five and six membered rings in carbenes structures when M= C, Si, Ge and Sn studied by using DFT method in B3LYP level of theory and 6-311++G (d, p) basis set. For this purpose we calculated values enthalpy gaps, ΔHs-t: thermal energy gaps, ΔEs-t: Gibbs free energy gaps, ΔGs-t: between singlet (s) and triplet (t) states by using GAUSSIAN 03W package of program in above structures. Obtained results show by changes of M atom in C2 H4 M, C4 H8 M and C6 H12M structures value of ΔGs-t, ΔHst, ΔEs-t and other parameters will change. In final we calculated value relative energy, HOMO and LUMO energies, chemical hardness η, chemical potential µ, dipole moment (D), Electrophilicity (ω) and Maximum amount of electronic charge transfer ΔNmax.

KEYWORDS:

Singlet-Triplet state; Divalent three; five and six-membered rings; NBO

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Copy the following to cite this article: Soleymani R, Dijvejin R. D, Hesar A. F. G. A. Energetic Property and Aromaticity in various Divalent Carbenes Derivatives: DFT and NMR Studies. Orient J Chem 2012;28(3).

Copy the following to cite this URL: Soleymani R, Dijvejin R. D, Hesar A. F. G. A. Energetic Property and Aromaticity in various Divalent Carbenes Derivatives: DFT and NMR Studies. Available from: http://www.orientjchem.org/?p=11861