Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/25251

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Title
Ab initio and DFT cation affinity study of selected neurosteroids
Author/Creator
Morrison, Anthony A.;  Paul, Mitchell C.;  Parsons, Carl H.;  Calford, Mike B.;  von Nagy-Felsobuki, Ellak I.
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.
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
Date
2005
Publisher
Elsevier
Keyword(s)
ab initio;  cation affinities;  neurosteroids;  optimized geometries;  alkali-metal ion;  electronic-structure;  mass-spectrometry;  thermochemistry;  energies;  molecules;  binding;  proton;  bases
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/25251
Identifier
ISSN:0022-2860
Language
eng
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Subject
"Journal of Molecular Structure-Theochem"
 
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