Discovery of two high-energy N2O2 isomers
β Scribed by Petris, Giulia de; Cacace, Fulvio; Troiani, Anna
- Book ID
- 120712093
- Publisher
- Royal Society of Chemistry
- Year
- 2004
- Tongue
- English
- Weight
- 114 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1359-7345
- DOI
- 10.1039/B312628E
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π SIMILAR VOLUMES
Density functional theory has been applied to investigate the possibility of the existence of the neutral N302 molecule. Two isomers (cyclic and open ONNNO) are found to be minima on the potential energy hypersurface at the local level of theory. The cyclic structure represents a minimum with the n
The geometries, energies and frequencies of singlet and triplet N&O isomers were computed ab initio at the HF/6-31G\*, MP2/6-3 1 +G\* and at the BECKE3LYP/6-3 1 1 + G\* levels. Single point energies were calculated at the QCISD( T) /6-3 1 1 + G\*//MP2/6-31 +G\* level and at the CCSD(T)/6-311 +G(2D)/
The gas-phase ion-molecule equilibrium reaction N20++N20+M~NzO+N20+ M was studied as a function oftemperature. The enthalpy and entropy ofreaction, determined from the van 't Hoff plot, are: AH'= -18.5 + 0.8 kcal/mol and AS'= -25 + I A cal/mol K. The enthalpy of reaction reported here implies a mu