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Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes
Department of Chemistry, UMIST, Sackville Street, Manchester M60 1QD, UK
Departamento de Química, Fac. Exp. de Ciencias, La Universidad del Zulia, Grano de Oro, Módulo No. 2, Maracaibo, Venezuela
* Author to whom correspondence should be addressed.
Received: 2 August 2000 / Accepted: 18 August 2000 / Published: 4 September 2000
Abstract: We report accurate Ab Initio Hartree Fock (HF) and Density Functional Theory (DFT) studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7). Calculations are also reported for the parent cycloalkenes: cyclopropene, cyclopentadiene and cycloheptatriene (1-3 respectively). Geometries were optimized at the HF/6-311G(3d,2p) level of theory. All the fulvenes (4-6) and the smaller fulvalenes (7, 9 and 10) are found to be planar. Pentaheptafulvalene (11) is slightly non-planar whilst heptafulvalene (12) has a folded C2h structure. Calculated C-C bond lengths are consistently smaller than the experimental values. Dipole polarizabilities and non-zero hyperpolarizabilities were calculated at the HF/6-311++G(3d,2p) and BLYP/6-311++G(3d,2p) levels of theory, using HF/6-311G(3d,2p) geometries. Dipole polarizabilities correlate well with those given on the basis of atom additivity. Molecules (8), (9) and (11) show very large dipole hyperpolarizabilities.
Keywords: Ab Initio; dipole polarizability; dipole hyperpolarizability; molecular geometry; density functional theory; fulvenes; fulvalenes; cyclopropene; cyclopentadiene; cycloheptatriene
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MDPI and ACS Style
Hinchliffe, A.; Soscún Machado, H.J. Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes. Int. J. Mol. Sci. 2000, 1, 39-48.
Hinchliffe A, Soscún Machado HJ. Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes. International Journal of Molecular Sciences. 2000; 1(3):39-48.
Hinchliffe, Alan; Soscún Machado, Humberto J. 2000. "Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes." Int. J. Mol. Sci. 1, no. 3: 39-48.