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Title
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Semiemperical SCF MO study of ring inversion in 1,1,4,4,7,7-tetramethylcyclononane and trimeric acetone peroxide
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Type
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JournalPaper
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Keywords
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Medium rings; Conformational analysis; Stereochemistry; Semiempirical
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Abstract
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An investigation employing the MNDO, AM 1 and PM3 semicemperical SCF MO methods to çalculate structure optimization and conformational interconversion pathways for 1.1 .4,4,7,7-tetramethylcyclononane (1) and 3.3.6.6;9,9-tetramethyl- 1.2.4,5.7.8-hexaoxa- cyclononane (trimetric acetone peroxide. (2) has been undertaken. both compounds take the symmetricat TBC (D3) conformation. Compounds 1 and 2 are expected to have chiral stability at room temperature as their conformational racemization energies are higher than 80 kj mol -1.
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Researchers
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Farough Nasiri (Third Researcher), M. R. Hosseini Tabatabaei (Second Researcher), yavari Issa (First Researcher)
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