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Conformational analysis of X3PNP(O)X2 and (X3PNPX3)+ for X = H, F, Cl, CH3 by the pcilo method

โœ Scribed by Christopher Glidewell


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
643 KB
Volume
69
Category
Article
ISSN
0022-2860

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โœ Brian J. Smith; Colin J. Marsden ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 944 KB

Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotam