Weakly Bound Complexes of N 2 O: An ab Initio Theoretical Analysis Toward the Design of N 2 O Receptors
β Scribed by Solimannejad, Mohammad; Alkorta, Ibon; Elguero, Jose
- Book ID
- 126431271
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 301 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
A theoretical research on the low-energy structures, binding energies, and Raman spectra of the (N 2 ) n (n ΒΌ 3-6) complexes has been systematically explored. Similar to the water trimer, the energetically lowest-lying structure of the nitrogen molecule trimer is a C 3h -symmetric cyclic structure.
An ab initio study of O=N-N=S with full geometry optimization has been carried out to corroborate the presence of an interaction between the terminal atoms in this type of structure, which, in O=N-N=O, apparently stabilizes the cis conformer. Using the unscaled 4-31G basis set with a full set of d f