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Substituent Effects on Folding in Cyclotetraphosphane
Author(s) -
Schoeller Wolfgang W.,
Busch Thilo
Publication year - 1991
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19911240610
Subject(s) - chemistry , substituent , folding (dsp implementation) , ab initio , quantum chemical , hypersurface , ring (chemistry) , computational chemistry , ab initio quantum chemistry methods , quantum , crystallography , stereochemistry , molecule , quantum mechanics , organic chemistry , pure mathematics , physics , mathematics , electrical engineering , engineering
Ab initio quantum chemical calculations evidence a very flat potential hypersurface for folding of parent cyclotetraphosphane. This is in accord with a corresponding vibrational analysis. Electronegative substituents increase folding of the fourmembered ring system.