Abstract
Ab initio calculations of gas‐phase fluoroolefins with F or CF3 groups as substituents at the C=C double bond were performed using second‐order Möller–Plesset perturbation theory (MP2) with the 6−31G* and aug‐cc‐pVDZ basis sets and full geometry optimization. Geometrical parameters, single‐electron energies, electron‐density distributions, dipole moments, polarizabilities, and hyperpolarizabilities were computed. Variations in the electronic structure of fluoroolefins were analyzed and compared with variations in their physicochemical properties and reactivity.
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Borisov, Y.A. Influence of F and CF3 Groups at the C=C Double Bond on the Structure and Properties of Olefinic‐Series Compounds in the Gas Phase: an ab initio MP2 Study. Journal of Structural Chemistry 43, 734–742 (2002). https://doi.org/10.1023/A:1022856703749
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DOI: https://doi.org/10.1023/A:1022856703749