The hydrogen bond N...H-0 between the water and ammonia molecules has been investigated ab initio using the SCF LCAO MO method. The minimal and extended basis sets of Slater type o:bitak were used. it was found that the energy of the hydrogen bond is equal to 6.44 kcal/mole and the equilibrium separ
Accurate hydrogen-bonding energies between 1-naphthol and water, methanol and ammonia
✍ Scribed by Thomas Bürgi; Thierry Droz; Samuel Leutwyler
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 844 KB
- Volume
- 246
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Accurate hydrogen-bond dissociation energies were determined for gas-phase hydrogen-bonded complexes between I-naphthol or I-naphthol-d, and H,O, CH,OH, NH, and ND,, using the stimulated emission pumping-resonant two-photon ionization spectroscopy technique in supersonic jets. The hydrogen-bond dissociation energies obtained for the electronic ground state are D, = 2035 f 69 cm-' for 1-naphthol H,O, 2645 f 136 cm-' for I-naphthol . CH,OH, 2680 k 5 cm-' for 1-naphthol . NH, and 2801 k 14 cm -' for I-naphthol-d, ND,, respectively. Upon electronic excitation to the S, state the binding energies increase by approximately 8%.
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