Ab initio investigation of dihydrogen transfer from cis-1,2-diazene
Journal Article
·
· Journal of Physical Chemistry
- Auburn Univ., AL (United States)
Ab initio methods are used to study the formation of hydrogen-bonded complexes of cis-1,2-diazene with trans-1,2-diazene, cis-1,2-diazene, and ethylene. These reactions have negligible activation enthalpies when the effects of electron correlation are included. Calculated and experimental free energies of activation are mostly entropic and in good agreement. 45 refs., 3 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 437064
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 8 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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