DOI: 10.1063/1.1672064. Carbonyl Carbon-13 σ

Carbonyl Carbon-13 σ–π Polarization Constants

10.1063/1.1672064

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Carbonyl-13C hyperfine splitting constants (hfs) in a number of radicals are analyzed in terms of a Karplus–Fraenkel-type equation. Spin densities are determined semiempirically from 17O and 1H hfs and from MO calculations. The analysis gives QCOC = 36.0 G and QOCC = −24.3 G. These results are compared with independent theoretical calculations using SCFMO wavefunctions for formaldehyde.

Bibliography

Broze, M., & Luz, Z. (1969). Carbonyl Carbon-13 ÏâÏ Polarization Constants. The Journal of Chemical Physics, 51(2), 749â753.

Authors 2

M. Broze (first)
Z. Luz (additional)

References 26 Referenced 26

10.1063/1.1742605 / J. Chem. Phys. (1956)
10.1063/1.1732044 / J. Chem. Phys. (1961)
10.1063/1.1726992 / J. Chem. Phys. (1966)
10.1063/1.1700898 / J. Chem. Phys. (1960)
10.1063/1.1840653 / J. Chem. Phys. (1967)
10.1063/1.1672063 / J. Chem. Phys. (1969)
10.1063/1.1696120 / J. Chem. Phys. (1965)
10.1063/1.1669628 / J. Chem. Phys. (1968)
10.1021/ja01081a011 / J. Am. Chem. Soc. (1965)
10.1021/j100870a056 / J. Phys. Chem. (1967)
10.1021/ja01501a073 / J. Am. Chem. Soc. (1960)
10.1021/j100849a053 / J. Phys. Chem. (1968)
10.1021/ja00961a028 / J. Am. Chem. Soc. (1966)
10.1016/S0040-4020(01)98263-8 / Tetrahedron (1965)
{'key': '2024020905214456500_r15', 'first-page': '1337', 'volume': '19', 'year': '1965', 'journal-title': 'Tetrahedron Letters'} / Tetrahedron Letters (1965)
10.1002/ange.19670790202 / Angew. Chem. (1967)
10.1515/znb-1966-0709 / Naturforsch. (1966)
10.1063/1.1733386 / J. Chem. Phys. (1962)
{'key': '2024020905214456500_r19', 'first-page': '32', 'volume': '89', 'year': '1968', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1968)
10.1080/00268976000100281 / Mol. Phys. (1960)
{'key': '2024020905214456500_r21'}
{'key': '2024020905214456500_r22', 'first-page': '1745', 'volume': '35', 'year': '1961', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1961)
10.1021/j100860a009 / J. Phys. Chem. (1967)
10.1021/j100859a071 / J. Phys. Chem. (1968)
{'key': '2024020905214456500_r25'}
10.1063/1.1727934 / J. Chem. Phys. (1966)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 12:44 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 9:19 p.m.)
Issued	56 years, 1 month ago (July 15, 1969)
Published	56 years, 1 month ago (July 15, 1969)
Published Print	56 years, 1 month ago (July 15, 1969)

Funders 0

None

BibTeX

@article{Broze_1969, title={Carbonyl Carbon-13 σ–π Polarization Constants}, volume={51}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672064}, DOI={10.1063/1.1672064}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Broze, M. and Luz, Z.}, year={1969}, month=jul, pages={749–753} }

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