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Are the Intramolecular O–H···F and O–H···Cl Hydrogen Bonds Maintained in Solution? A Theoretical Study

✍ Scribed by Nagy, Peter I.

Book ID
120008985
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
496 KB
Volume
117
Category
Article
ISSN
1089-5639

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The hydrogen bonds in (XYO Fl, Cl) are investigated theoretically by using DFT-type B3LYP functional with the 6-311þþG(2d, 2p) basis set. The optimized geometries, binding energies, harmonic vibrational frequencies and intensities, and the natural charges on the different atoms are calculated. The p