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- W2092155893 abstract "CNDO/2 calculations are performed for the homogeneous series of (CH3)3M compounds (M = N, P, CH, SiH) in order to determine the molecular equilibrium conformation. In agreement with available experimental data for the amine, the phosphine and the silane, the theoretical energy minimum is found for the (60, 60, 60) - so-called LEM - conformation in which each methyl group is staggered with respect to the two opposite (MC) bonds. The same LEM conformation is predicted to be theoretically preferred for the isobutane molecule, this result being very sensitive to the “C3V or not” quality of the methyl groups. The values of optimized CMC angles, rotational barriers and dipole moments are well reproduced." @default.
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- W2092155893 date "1973-05-01" @default.
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- W2092155893 title "On the conformational analysis of (CH3)3M (M = N, P, CH, SiH) molecules: CNDO/2 calculations versus experimental data. LEM or calder conformation?" @default.
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- W2092155893 doi "https://doi.org/10.1016/0009-2614(73)85232-7" @default.
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