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Bridged and linear dilithioacetylenes - Two minima on the potential energy surface?

✍ Scribed by James P. Ritchie

Book ID
104219566
Publisher
Elsevier Science
Year
1982
Tongue
French
Weight
243 KB
Volume
23
Category
Article
ISSN
0040-4039

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✦ Synopsis

Vibrational frequency calculations at the 6-31G*, 6-31G and STO-3G levels in addition to an STO-3G basis set with only a Is orbital on lithium reveal that both bridged and linear dlllthloacetylenes are minima on the potential energy surface A number of recent theoretical calculations have indicated that llthlocarbons may violate classical ideas of valence bonding For example, molecular orbital calculations by Schleyer et al have indicated that dlllthloacetylene may prefer a bridged structure, as shown by 1, rather than a more conventional linear structure, as shown by ,2

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