Comment on “On the Magnetic Susceptibility of Fluorine”

Ruud, Kenneth; Taylor, Peter R.; Jaszuński, Michał

doi:10.1021/jp992219+

Cited by 14 publications

(6 citation statements)

References 15 publications

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“…This value is consistent with the results of Ref. [38] and confirmed by new CCSD(T)/d-aug-cc-pCVQZ-unc calculations for the Ne and Ar atoms, which give -7.601 and -20.610 ppm cgs, also in agreement with Ref. [38].…”

Section: E Bulk Susceptibilitiessupporting

confidence: 92%

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Weak intermolecular interactions in gas-phase NMR

Garbacz,

Piszczatowski,

Jackowski

et al. 2011

Preprint

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Gas-phase NMR spectra demonstrating the effect of weak intermolecular forces on the NMR shielding constants of the interacting species are reported. We analyse the interaction of the molecular hydrogen isotopomers with He, Ne, and Ar, and the interaction in the He-CO2 dimer. The same effects are studied for all these systems in the ab initio calculations. The comparison of the experimental and computed shielding constants is shown to depend strongly on the treatment of the bulk susceptibility effects, which determine in practice the pressure dependence of the experimental values. Best agreement of the results is obtained when the bulk susceptibility correction in rare gas solvents is evaluated from the analysis of the He-rare gas interactions, and when the shielding of deuterium in D2-rare gas systems is considered.

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Section: E Bulk Susceptibilitiessupporting

confidence: 92%

“…[38] and confirmed by new CCSD(T)/d-aug-cc-pCVQZ-unc calculations for the Ne and Ar atoms, which give -7.601 and -20.610 ppm cgs, also in agreement with Ref. [38]. The values of χ M and the corresponding bulk susceptibility effects derived from Eq.…”

Section: E Bulk Susceptibilitiessupporting

confidence: 85%

Weak intermolecular interactions in gas-phase NMR

Garbacz,

Piszczatowski,

Jackowski

et al. 2011

Preprint

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“…Furthermore, there is considerable symmetry breaking as indicated by energetic splitting of doublet states. A failure of PT2 to reproduce properly the lower part of the energetic spectrum of f-element complexes has already been noted previously. , It is furthermore known that the magnetic susceptibility is relatively insensitive to correlation, − and therefore, CASSCF calculations as used in this work should describe the magnetic properties reasonably well.…”

Section: Resultsmentioning

confidence: 52%

Magnetic Properties and Electronic Structures of Ar₃U^IV–L Complexes with Ar = C₅(CH₃)₄H^– or C₅H₅ ^– and L = CH₃, NO, and Cl

2014

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Electronic structures and magnetic properties of the U(4+) complexes (C5Me4H)3UNO, (C5Me4H)3UCl, (C5H5)3UCH3, and (C5H5)3UCl are investigated by quantum chemical calculations. On the basis of wave function calculations including spin-orbit (SO) interactions, all complexes have nondegenerate nonmagnetic ground states. However, for L = CH3 and Cl magnetic doublet excited states are very low in energy, rendering the magnetic susceptibility strongly temperature dependent above ca. 50-100 K. In contrast, (C5Me4H)3UNO exhibits temperature-independent paramagnetism even at room temperature. The calculated susceptibilities agree well with available experimental data. An analysis of the ground states and the magnetic behavior is performed using crystal-field (CF) models with parameters extracted from the ab initio calculations, and with the help of natural orbitals contributing to the electron density, generated from scalar relativistic and SO wave functions for the ground states and selected excited states. Electronic g-factors calculated from the CF models agree well with ab initio data. The U-NO bond order in (C5Me4H)3UNO decreases somewhat due to SO coupling, because U-NO bonding π orbitals with strong U 5fπ character mix with nonbonding 5fδ orbitals under the SO interaction. This complex also exhibits pronounced multireference character. All complexes afford U-ligand 5f covalent character.

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“…We would like to mention a few other possible applications for our implementation. Ruud et al , have pointed out the discrepancy in the calculated and experimental values of magnetizabilities. It has been suggested that this can be attributed to solvent effects.…”

Section: Concluding Remarksmentioning

confidence: 99%

Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

Pathak

Bast

Ruud

2013

J. Chem. Theory Comput.

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Nondynamical electron correlation based on a genuine multiconfigurational theory is of considerable importance for a balanced ab initio calculation of aromatic and antiaromatic molecules either with open-shell character or quasi-degeneracy in the electronic states. Among the various aromaticity indices, the calculation of magnetically induced ring current densities (MICD) has emerged as a strong contender, providing both a qualitative and a quantitative description of the effect. We report here the first implementation of MICD at the multiconfigurational self-consistent field (MCSCF) level of theory together with example calculations. This extension makes the method applicable to systems that cannot be appropriately handled with earlier implementations based on a single-reference starting function. We present the formulation of the MCSCF MICD theory along with applications to a prototypical antiaromatic (cyclobutadiene) and an aromatic (benzyne) system, both systems that require a multiconfigurational description. We compare the MCSCF results to those obtained using Hartree-Fock and Kohn-Sham density functional theory and discuss the effects of static correlation on the aromaticity.

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Comment on “On the Magnetic Susceptibility of Fluorine”

Cited by 14 publications

References 15 publications

Weak intermolecular interactions in gas-phase NMR

Weak intermolecular interactions in gas-phase NMR

Magnetic Properties and Electronic Structures of Ar₃U^IV–L Complexes with Ar = C₅(CH₃)₄H^– or C₅H₅ ^– and L = CH₃, NO, and Cl

Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

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Comment on “On the Magnetic Susceptibility of Fluorine”

Cited by 14 publications

References 15 publications

Weak intermolecular interactions in gas-phase NMR

Weak intermolecular interactions in gas-phase NMR

Magnetic Properties and Electronic Structures of Ar3UIV–L Complexes with Ar = C5(CH3)4H– or C5H5 – and L = CH3, NO, and Cl

Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

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Magnetic Properties and Electronic Structures of Ar₃U^IV–L Complexes with Ar = C₅(CH₃)₄H^– or C₅H₅ ^– and L = CH₃, NO, and Cl