Browsing by Author "Mollère, Phillip D."

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    Photoelectron spectra and molecular properties. 15, The effects of α- and β-silyl substituents on π-systems
    (1972) Mollère, Phillip D.; Bock, Hans; Becker, Gerd; Fritz, Gerhard
    The photoelectron spectra of substituted ethylenes, H 2 C=CHX (X = H, CH 3, SiH 3, CH 2CH 3, CH 2SiH 3) are discussed in the light of results of CNDO-type molecular orbital calculations. The characteristic shifts of the first bands are explained in terms of a qualitative model for the substituent effects of α- and β-silyl groups upon π-systems.
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    Photoelectron spectra and molecular properties. 20, Dimethyl ether, methoxysilane, and disiloxane
    (1973) Bock, Hans; Mollère, Phillip D.; Becker, Gerd; Fritz, Gerhard
    The photoelectron (PE) spectra of methyl and silyl ethers are assigned and correlated on the basis of CNDO/2-SCF-MO calculations. The dynamic behavior of the individual orbitals is discussed in terms of electronic and geometric perturbations of the ether system.
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    Photoelectron spectra and molecular properties. 21, Dimethyl sulfide, methyl silyl sulfide, and disilyl sulfide
    (1973) Mollère, Phillip D.; Bock, Hans; Becker, Gerd; Fritz, Gerhard
    The photoelectron spectra of methyl and silyl sulfides are assigned on the basis of modified CNDO-SCF-MO calculations. The orbital sequence (2b1, 4a1, 3b2) is found to be independent of conformation. The static geometry of the sulfides is in keeping with a smaller charge shift to sulfur accompanying the carbon-silicon exchange. Comparison of the results wit those of the analogous ethers lends support to the previous assignment of the latter.