SCPT-INDO calculations

Cccc values have been measured for the bicyclic monoterpenes, 3-carene, a-pinene, and camphene by selective ID INADEQUATE, with 13C at natural abundance, but the agreement between experimental data and the results of SCPT-INDO calculations was not satifactory.133... 

Table 3. Some SCPT-INDO Calculations of Couplings...

The smallest values of /(C,C) couplings so far reported for mono-substituted benzenes are V(C1,C2) = 29.5 and /(C1,C2) = 27.8 Hz. Additivity of substituent effects on /(C,C) couplings in several substituted nitrobenzenes was reported. Such couplings were also calculated with the INDO-SCPT method and in general a satisfactory agreement with experimental data was found." ... 

FPT calculations of spin-spin couplings were introduced by Pople et al. (4,5). This procedure together with INDO wavefunc-tions constitutes the most widely used approach to calculations of couplings. An analogous procedure, known as the self consistent perturbation theory (SCPT), has some computational advantages over the original FPT approach and is also commonly encountered (7,8). Details of the quantum mechanical and computational aspects of these calculations have been reviewed elsewhere (9,10). 

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