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Elektronenstruktur konjugierter Sulfone SCF-π-Elektronenberechnungen mit expliziter Berücksichtigung der d-Orbitale (1979)

Sauer, J. ; Grohmann, I. ; Stösser, R. ; [et al.]

New York, NY : Wiley-Blackwell

Journal für Praktische Chemie/Chemiker-Zeitung 321 (1979), S. 177-185

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ISSN: 0021-8383

Keywords: Chemistry ; Organic Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Electronic Structure of Conjugated Sulfones SCF-π-Electron Calculations Explicitly Taking into Account d-OrbitalsThe model proposed by DE JONG and JANSSEN in order to treat the interaction between the sulfon group and adjacent π electron centers within the HÜCKEL approximation is extended to the PPP method. Parameters are given which are consistent with those known for other substituents. Charge distributions and electronic spectra are calculated for some substituted phenylsulfones and styrylsulfones and compared with the corresponding experimental data (13C n.m.r. chemical shift and u.v. spectra, respectively).

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/prac.19793210202

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