@article{oai:sucra.repo.nii.ac.jp:00012539,
 author = {時田, 澄男},
 issue = {2},
 journal = {Journal of Computer Chemistry, Japan},
 month = {},
 note = {http://www.sccj.net/ | http://www.sccj.net/, Relationships between the HOMO energy, the ?(C=O) stretching band, basicity(pKa), and ?(p) in phosphorus　ylides have been studied. A linear relationship between the HOMO energies obtained by the AM1,　HF/3-21G, and HF/6-31G methods and pKa was found. The same linear relationship was found between the　HOMO energies obtained by these methods and ?(p)(indicated p-position). Thus, the HOMO energy can be　adopted instead of pKa and ?(p) for choosing the ylide as the donor in organic reactions. In addition, a linear　relationship between the ? (C=O) stretching bands obtained by these methods and the parameters described　above was found.　Hence, as for the electron donation of the ylide, it is noted that the HOMO energy can be used instead of　pKa as a new method for showing the basicity of ylides. Furthermore, the ?(C=O) stretching bands obtained　by these methods can be estimated by the HOMO energy obtained by the same methods., Copyright 2005 Society of Computer Chemistry,Japan.This paper was published in "Sumio. Tokita, J.Comput. Chem. Jpn., 4(2), 59-68, 2005. The internet address of the above Journal is as follows: http://www.sccj.net/, text, application/pdf},
 pages = {59--68},
 title = {The Study of HOMO Energy for Showing the Basicity and the n(C=O) Stretching Bands Obtained by the Semi-empirical and ab initio Methods in Phosphorus Ylides},
 volume = {4},
 year = {2005},
 yomi = {トキタ, スミオ}
}