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Computational Study of Noncovalent Complexes between Formamide and Formic Acid

✍ Scribed by Sánchez-García, Elsa; Montero, Luis A.; Sander, Wolfram

Book ID
126072904
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
591 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract MP2/6‐311++G(d,p) and B3LYP/6‐311++G(d,p) quantum calculations are used to study the formamide–formic acid complex (FFAC), a system bound by two hydrogen bonds, NH···O and OH···O, that forms a bond ring at equilibrium. When the intermolecular separation between monomers __R__ increase