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Minimum neglect of differential overlap

Regioselectivity in the LiTMP metalation of 2,4-dichloropyrimidine (109) was shown to be dependent on temperature and solvent (Scheme 33) (91JHC). In THF/Et20 at - 100°C, metalation followed by acetaldehyde quench gave the 5-substituted (kinetic) product 110, whereas in THF/ HMPA mixture at -70°C, treatment with the same electrophile afforded the corresponding 6-substituted (thermodynamic) derivative 111. Minimum neglect of differential overlap (MNDO) calculations support the observed results. [Pg.212]

The diffuse orbitals were omitted from Li in these calculations. h Minimum neglect of differential overlap. [Pg.100]

Meta- Position in the Substituted Benzene Ring Minimum Energy Coordinates Modified Neglect of Differential Overlap [NDDO (Neglect of Diatomic Differential Overlap) Approximation, Method]... [Pg.27]

The earliest complete neglect of differential overlap method was introduced by Pople and his collaborators in 1965. - This scheme w as parameterized directly on minimum basis set ab initio calculations. ... [Pg.329]

See other pages where Minimum neglect of differential overlap is mentioned: [Pg.185]    [Pg.56]    [Pg.101]    [Pg.103]    [Pg.158]    [Pg.363]    [Pg.185]    [Pg.56]    [Pg.101]    [Pg.103]    [Pg.158]    [Pg.363]    [Pg.370]    [Pg.376]    [Pg.14]    [Pg.33]    [Pg.141]    [Pg.113]    [Pg.10]    [Pg.254]    [Pg.147]    [Pg.75]    [Pg.118]    [Pg.370]    [Pg.135]   


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Neglect

Neglect of Differential Overlap

Neglect of overlap

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