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Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 5: Bridged bicycloalkanes

✍ Scribed by Leonid B. Krivdin

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
399 KB
Volume
41
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

All possible J(C,C) of the bicarbocyclic frameworks together with J(C,H) and J(H,H) at bridgeheads in the series of six bridged bicycloalkanes, bicyclo[1.1.0]butane, bicyclo[2.1.0]pentane, bicyclo[3.1.0]hexane, bicyclo[2.2.0]hexane, bicyclo[3.2.0]heptane and bicyclo[3.3.0]octane, were calculated at the SOPPA level with correlation consistent Dunning sets cc‐pVTZ‐Cs augmented with inner core s‐functions and locally dense Sauer sets aug‐cc‐pVTZ‐J augmented with tight s‐functions and rationalized in terms of the multipath coupling mechanism and hybridization effects explaining many interesting structural trends. Copyright © 2003 John Wiley & Sons, Ltd.

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