- Title
- Ab initio and DFT cation affinity study of selected neurosteroids
- Creator
- Morrison, Anthony A.; Paul, Mitchell C.; Parsons, Carl H.; Calford, Mike B.; von Nagy-Felsobuki, Ellak I.
- Relation
- Journal of Molecular Structure-Theochem Vol. 723, no. 1-3, p. 85-93
- Publisher Link
- http://dx.doi.org/10.1016/j.theochem.2005.02.019
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2005
- Description
- Full 3N-6 optimization electronic structure calculations using the HF 6-31G(d)//HF 6-31G(d) and B3LYP 6-31G(d)//B3LYP 6-31G(d) levels of theory have been employed to determine the theoretical gas-phase cation affinities of 5-pregnen-3β-ol-20-one, 5-androsten-3β-ol-17-one, 4-pregnen-3,20-dione, 5α-pregnan-3, 20-dione, 5α-pregnan-3α-ol-20-one and 5α-pregnan-3β-ol-20-one. For all the selected neurosteroids both theoretical methods predicted the trend of cation affinity as: H+ &MGT; Li+ > Na+ > K+. The bonding interactions occur at the carbonyl group of the neurosteroids. The large cation affinities of the neurosteroid-proton adduct was found to be indicative of the formation of a stable complex via a relatively strong polar-covalent mechanism, while the lower cation affinity of the other adducts reflect the weaker ion-dipole mechanism.
- Subject
- ab initio; cation affinities; neurosteroids; optimized geometries; alkali-metal ion; electronic-structure; mass-spectrometry; thermochemistry; energies; molecules; binding; proton; bases
- Identifier
- uon:474
- Identifier
- http://hdl.handle.net/1959.13/25251
- Identifier
- ISSN:0022-2860
- Language
- eng
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