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Int. J. Mol. Sci., Volume 1, Issue 3 (September 2000), Pages 28-62

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Open AccessArticle Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
Int. J. Mol. Sci. 2000, 1(3), 28-38; doi:10.3390/ijms1030028
Received: 5 July 2000 / Accepted: 21 August 2000 / Published: 23 August 2000
Cited by 4 | PDF Full-text (370 KB) | HTML Full-text | XML Full-text
Abstract
State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic [...] Read more.
State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants is investigated from first principles embedded cluster calculations. The convergence of the results is carefully tested for the cluster size. In contrast to the earlier findings, it is predicted that J2 is only ~15% of J1. In particular, it is shown that a large J2 appears when the Li+ ions are not explicitly included in the calculation. Full article
Open AccessArticle Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes
Int. J. Mol. Sci. 2000, 1(3), 39-48; doi:10.3390/ijms1030039
Received: 2 August 2000 / Accepted: 18 August 2000 / Published: 4 September 2000
Cited by 12 | PDF Full-text (50 KB) | HTML Full-text | XML Full-text
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 [...] Read more.
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. Full article
Open AccessArticle The Magnetic Shielding Polarizabilities of Some Tetrahedral Molecules
Int. J. Mol. Sci. 2000, 1(3), 49-60; doi:10.3390/ijms1030049
Received: 25 May 2000 / Accepted: 23 August 2000 / Published: 9 September 2000
Cited by 2 | PDF Full-text (133 KB)
Abstract
TMS is the commonest standard reference for both protons and 13C NMR spectroscopy. The Magnetic Shielding and its Polarizabilities, plus the static polarizability have been calculated for TMS, tetramethyl ammonium cation and 2,2-dimethylpropane. An investigation of continuum solvation effects on these [...] Read more.
TMS is the commonest standard reference for both protons and 13C NMR spectroscopy. The Magnetic Shielding and its Polarizabilities, plus the static polarizability have been calculated for TMS, tetramethyl ammonium cation and 2,2-dimethylpropane. An investigation of continuum solvation effects on these highly symmetrical molecules, whose first surviving electric moment is the octopole, showed interaction with solvent makes little change to these magnetic properties. This small change is however consistent with both the high symmetry of the molecules and the available extensive experimental data for TMS. A rationalization of the signs and magnitudes of A in a sequence of related molecules has been suggested. Full article

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Open AccessNew Book Received Quantum Systems in Chemistry and Physics. Volume 1: Basic Problems and Model Systems,Volume 2: Advanced Problems and Complex Systems, Granada, Spain (1997). Edited by Alfonso Hernández-Laguna
Int. J. Mol. Sci. 2000, 1(3), 61-62; doi:10.3390/ijms1030061
Received: 7 September 2000 / Published: 30 September 2000
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