A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes
Keyword(s):
The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and quantitatively, the experimentally observed conformational compositions of 2-substituted and 2,7-disubstituted methylenecyclohexanes. An analysis revealed several different interactions that influence the overall equilibrium. It was found that the endo (general) anomeric effect plays a significant role in the equilibrium and that the "unsaturation effect" possibly comprises two effects.Key words: conformational analysis, methylenecyclohexanes, anomeric effect, unsaturation effect.
1998 ◽
Vol 434
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pp. 135-137
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2000 ◽
Vol 498
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pp. 159-165
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1999 ◽
Vol 492
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pp. 285-291
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1998 ◽
Vol 427
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pp. 157-164
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2003 ◽
Vol 57
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pp. 291-296
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2000 ◽
Vol 154
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pp. 257-270
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2021 ◽
pp. 114872
2015 ◽
Vol 127
(3)
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pp. 748-752
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