Abstract
IN a recent communication, Fernandez-Alonso and Domingo1 have reported some numerical disagreements in their para-localization energy calculation with those of Basu2. In Fernandez-Alonso and Domingo's calculation the box dimension for ethylene was taken as equal to one bond-length (as well as half bond-length) more at each end. In Basu's calculation the box dimension was taken to be equal to the length of C—C double bond.
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References
Fernandez-Alonso and Domingo, Nature, 179, 829 (1957).
Basu, J. Chem. Phys., 23, 1548 (1955).
Basu, Trans. Farad. Soc., 52, 6, 1175 (1956).
Brown, J. Chem. Soc., 691 (1950).
Basu and Bhattacharya, J. Chem. Phys., 25, 596 (1956).
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BASU, S., BHATTACHARYA, R. Para-Localization Energy (Free-Electron Molecular-Orbital) and Polarographic Half-Wave Potential of some Polynuclear Hydrocarbons. Nature 180, 143 (1957). https://doi.org/10.1038/180143a0
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DOI: https://doi.org/10.1038/180143a0
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