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A ms ‐Xα‐ mt study of cyclobutane
Author(s) -
Tang Kai Aldwyn H.,
Combs Leon L.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160819
Subject(s) - cyclobutane , tin , chemistry , scattering , potential energy , plane (geometry) , ring (chemistry) , crystallography , sensitivity (control systems) , computational chemistry , molecular physics , atomic physics , physics , optics , geometry , organic chemistry , mathematics , electronic engineering , engineering
The multiple‐scattering Xα method with the muffin‐tin potential approximation (MS‐Xα‐MT) was studied for its application in a somewhat strenuous conformational analysis test. The ring‐puckering potential for cyclobutane experimentally is of the double‐well type with a barrier of 1.44 kcal/mole. However, this study did not show the out‐of‐plane form to be energetically favored. Two sets of calculations were performed to determine something of the geometry sensitivity of this method and it appears too insensitive to geometry changes in the model. It seems that the muffin‐tin potential leads to significant errors in the total energy which preclude the technique in its present form from conformational analysis studies.