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Searching the Conformational Space of Cyclic Molecules: A Molecular Mechanics and Density Functional Theory Study of 9-Crown-3

โœ Scribed by Jagannadh, B.; Sarma, Jagarlapudi A. R. P.


Book ID
126135582
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
91 KB
Volume
103
Category
Article
ISSN
1089-5639

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Density functional theory with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions using the 6-31G \* basis set was applied to study the structures and vibrational infrared (IR) spec