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Boletín de la Sociedad Chilena de Química

Print version ISSN 0366-1644

Abstract

ALVARADO, Ysaias et al. ESTUDIO TEORICO DE LA POLARIZABILIDAD MOLECULAR EN TRIAFULVENO Y COMPUESTOS ANALOGOS. Bol. Soc. Chil. Quím. [online]. 2000, vol.45, n.3, pp.339-346. ISSN 0366-1644.  http://dx.doi.org/10.4067/S0366-16442000000300002.

Triafulvene H2C3-CH2 is the most simplest compound with non-alternant cross-conjugation property. In the present work, we report an Ab Initio study at Hartree Fock (HF) level of theory of the molecular polarizability of C3H2-X, where X = O and S. Additionally, electronic correlation effects were evaluated by using Mfller-Plesset Theory with Second Order Perturbation (MP2) and Density Functional Theory with Hybrid functional BLYP. Calculations were performed with C2v symmetry restrictions by using the standard STO/6-31+G(d,p), STO/6-31+G(3d,3p) and the Sadlej basis set. The results for the structural and electronic properties calculated for triafulvene are in good agreement with the corresponding values reported in the literature. Electron correlation at MP2 level affects significantly the HF average polarizability of this molecule, depending of the basis set. Density Functional Theory calculations show similar trends, indicating the basis set importance.

Keywords : Triafulvene, polarizability; dipole moment; Ab initio; DFT.

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