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Ab initiostudy of the stability of [n]paracyclophanes and their Dewar benzene-type isomers

✍ Scribed by Malte von Arnim; Sigrid D. Peyerimhoff


Publisher
Springer
Year
1993
Tongue
English
Weight
911 KB
Volume
85
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


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Four semiempirical methods (AM1, MNDO, PM3, and MIND0/3) are used to calculate the deformation angles of [n]paracyclophanes and their Dewar benzene isomers for n = 3 . . . 10. The results obtained by all these methods are in good agreement with data from X-ray studies. We have determined the strain

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## Abstract The relative stabilities, isomerizations and dissociations of ionized dimethyl sulfoxide (DMSO), its three C~2~H~6~OS^+Β·^ isomers and of all their 14 conceivable CH~3~OS^+^ fragments (1–14), have been investigated by __ab initio__ calculations at the MP2/6–31G(d,p)//6–31G(d,p) + ZPE and