Ab Initio Study of Conformational Properties of (Z,Z,Z)-Cyclonona-1,3,6-Triene
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Ab initio molecular orbital and density functional theory (DFT) calculations, applied to ( Z,Z,Z)-cyclonona-1,3,6-triene (1) have revealed that the calculated energy barrier for ring inversion of the twist-boat ( C1 symmetry) conformation of 1 as a most stable form is 8.41 kcal mol−1, as calculated by the MP2/6-31G*//HF/6-31G* method
2005 ◽
Vol 2005
(8)
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pp. 508-515
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2003 ◽
Vol 2003
(7)
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pp. 384-385
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2019 ◽
Vol 123
(37)
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pp. 7940-7949
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2016 ◽
Vol 30
(23)
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pp. 1650291
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2000 ◽
pp. 1980-1983
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