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- W1976123186 abstract "Abstract Spiro compounds are an important class of molecules in which two TC systems are held in perpendicular planes by a common sp3 hybridized carbon atom. For example, spiropyrans are of considerable industrial interest for photochromic purposes. It appears therefore worthwhile to extend our present knowledge concerning this group of molecules. Recently, Simmons and Fukunaga1 discussed the properties of spirenes and polyene ketals in the framework of Hückel's molecular orbital theory. Hoffmann, Isamura and Zeiss2 investigated allylic radicals coapled in a spiro system using the Extended Hückel theory and the Pariser - Parr - Pople method. The most recent work devoted to such systems is probably that of Boschi, Dreiding and Heilbronner3who studied the electronic spectrum of a “spirotetrene”4 by means of the Pariser - Parr - Pople method treating π electrons only. It is the purpose of the present work to investigate the electronic properties of this latter molscule using an a l l - valence - electrons method, namely the CNE CI procedure worked out by Del Bene and Jaffé5. Details of the method and the parameters employed are identical to those described previously5 and will no: be repeated here." @default.
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- W1976123186 date "1970-10-01" @default.
- W1976123186 modified "2023-09-26" @default.
- W1976123186 title "A CNDO CI Spudy of the Electronic Structure of a Spirotetrene" @default.
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- W1976123186 doi "https://doi.org/10.1080/00387017008076901" @default.
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