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Computer‐assisted pseudorotation analysis of five‐membered rings by means of proton spin–spin coupling constants: Program PSEUROT
Author(s) -
De Leeuw Frank A. A. M.,
Altona Cornelis
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040319
Subject(s) - pseudorotation , vicinal , coupling constant , cyclopentanes , spin (aerodynamics) , chemistry , proton , proton spin crisis , computational chemistry , coupling (piping) , molecular physics , ring (chemistry) , crystallography , materials science , thermodynamics , organic chemistry , physics , catalysis , quantum mechanics , metallurgy
A computer method for the calculation of the pseudorotational parameters in five‐membered rings from vicinal proton spin–spin coupling constants is described. Some typical problems met in practice are discussed. Applications of the program in the conformational analysis of some substituted cyclopentanes are presented.