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• W99451888 abstract "Configurational and conformational inversion processes are monomolecular processes which allow a detailed study of the dependence of molecular energy on molecular geometry. Nitrogen, phosphorus and ring inversion are discussed in terms of inversion barrier and transition state geometry. Experimental results lead to a general picture of structural effects on nitrogen inversion barriers. Results about the effect of electronegative substituents and gas phase data are presented. SCF-LCAO-MO (Hartree-Fock) computations of the inversion process in a series of X-NH2 compounds (X=F,CH3, CN, SiH3), in PH3 and in cyclooctatetraene (COT) are presented. The computed X-NH2 barriers are in agreement with the available experimental data and the results confirm the empirical picture of the substituent electronegativity effect. The accurate computation of the PH3 inversion process leads to an inversion barrier of 36.7 kcal/mole and shows that in the planar state the P-H bonds shorten and the repulsions increase. Among the repulsive terms, nuclear repulsions play the major role. An inversion barrier of 17.8 kcal/mole is computed for COT; the transition state of the inversion process has D4h symmetry and the C=C and C-C bond lengths are slightly longer than in the most stable non-planar form. Finally, the importance of including d polarization functions on the inverting centre is stressed. For computing inversion barriers in medium sized systems it is better using a small sp set + a set of d functions than a large set containing only s and p functions." @default.
• W99451888 created "2016-06-24" @default.
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• W99451888 date "1971-01-01" @default.
• W99451888 modified "2023-09-26" @default.
• W99451888 title "AB INITIO CONFORMATIONAL ANALYSIS NON EMPIRICAL STUDIES OF INVERSION PROCESSES" @default.
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• W99451888 doi "https://doi.org/10.1016/b978-0-408-70315-4.50007-0" @default.
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