A First-Principles Study of the Influence of Fluorine-Fluorine Interactions on the Nuclear Quadrupole Parameters in Fluorobenzenes

S. Swingle Nunes; N. Sahoo; F. Hagelberg; T. P. Das; K. Bonde Nielsen

doi:10.1021/ja00065a028

A First-Principles Study of the Influence of Fluorine-Fluorine Interactions on the Nuclear Quadrupole Parameters in Fluorobenzenes

S. Swingle Nunes, N. Sahoo, F. Hagelberg, T. P. Das, K. Bonde Nielsen

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6 Scopus citations

Abstract

The nuclear quadrupole interaction parameters e²qQ and η are calculated for fluorine nuclei in fluorobenzenes from wave functions obtained using a first-principles Hartree-Fock procedure utilizing linear combinations of atomic orbitals. Weighted averages of these individual parameters are used in an attempt to explain results obtained from time-dependent perturbed angular distribution measurements made earlier on various fluorobenzene samples implanted with ¹⁹F*. Six different basis sets were used. Agreement between the calculated and experimental results for e²qQ was within 16% in all cases and within 3% for two of the basis sets used, and the trend in e²qQ with increasing fluorine substitution was successfully predicted. The asymmetry parameter calculations yielded results in good overall agreement with experiment.

Original language	English (US)
Pages (from-to)	5145-5148
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	115
Issue number	12
DOIs	https://doi.org/10.1021/ja00065a028
State	Published - Jun 1 1993
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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abstract = "The nuclear quadrupole interaction parameters e2qQ and η are calculated for fluorine nuclei in fluorobenzenes from wave functions obtained using a first-principles Hartree-Fock procedure utilizing linear combinations of atomic orbitals. Weighted averages of these individual parameters are used in an attempt to explain results obtained from time-dependent perturbed angular distribution measurements made earlier on various fluorobenzene samples implanted with 19F*. Six different basis sets were used. Agreement between the calculated and experimental results for e2qQ was within 16% in all cases and within 3% for two of the basis sets used, and the trend in e2qQ with increasing fluorine substitution was successfully predicted. The asymmetry parameter calculations yielded results in good overall agreement with experiment.",

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AU - Nunes, S. Swingle

AU - Sahoo, N.

AU - Hagelberg, F.

AU - Das, T. P.

AU - Nielsen, K. Bonde

PY - 1993/6/1

Y1 - 1993/6/1

N2 - The nuclear quadrupole interaction parameters e2qQ and η are calculated for fluorine nuclei in fluorobenzenes from wave functions obtained using a first-principles Hartree-Fock procedure utilizing linear combinations of atomic orbitals. Weighted averages of these individual parameters are used in an attempt to explain results obtained from time-dependent perturbed angular distribution measurements made earlier on various fluorobenzene samples implanted with 19F*. Six different basis sets were used. Agreement between the calculated and experimental results for e2qQ was within 16% in all cases and within 3% for two of the basis sets used, and the trend in e2qQ with increasing fluorine substitution was successfully predicted. The asymmetry parameter calculations yielded results in good overall agreement with experiment.

AB - The nuclear quadrupole interaction parameters e2qQ and η are calculated for fluorine nuclei in fluorobenzenes from wave functions obtained using a first-principles Hartree-Fock procedure utilizing linear combinations of atomic orbitals. Weighted averages of these individual parameters are used in an attempt to explain results obtained from time-dependent perturbed angular distribution measurements made earlier on various fluorobenzene samples implanted with 19F*. Six different basis sets were used. Agreement between the calculated and experimental results for e2qQ was within 16% in all cases and within 3% for two of the basis sets used, and the trend in e2qQ with increasing fluorine substitution was successfully predicted. The asymmetry parameter calculations yielded results in good overall agreement with experiment.

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A First-Principles Study of the Influence of Fluorine-Fluorine Interactions on the Nuclear Quadrupole Parameters in Fluorobenzenes

Abstract

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