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Vibrational Frequencies of Amides and Amide Dimers: The Assessment of PW91 XC Functional

✍ Scribed by Papamokos, George V.; Demetropoulos, Ioannis N.


Book ID
127306314
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
235 KB
Volume
108
Category
Article
ISSN
1089-5639

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The electric fields operating among the molecules in the oligomers of N-methylacetamide are analyzed to see the reasons for the cooperative effect on the CaO bond lengths and the diagonal force constants in the vibrational subspace of the amide I mode. It is suggested that the following three factor