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Ab initio and DFT cation affinity study of selected neurosteroids


Morrison, AA and Paul, MC and Parsons, CH and Calford, MB and Von Nagy-Felsobuki, EI, Ab initio and DFT cation affinity study of selected neurosteroids, Journal of Molecular Structure: THEOCHEM, 723, (1-3) pp. 85-93. ISSN 0166-1280 (2005) [Refereed Article]

DOI: doi:10.1016/j.theochem.2005.02.019


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 +≫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. © 2005 Elsevier B.V. All rights reserved.

Item Details

Item Type:Refereed Article
Keywords:Ab initio; Cation affinities; Neurosteroids; Optimized geometries
Research Division:Biomedical and Clinical Sciences
Research Group:Neurosciences
Research Field:Neurology and neuromuscular diseases
Objective Division:Health
Objective Group:Clinical health
Objective Field:Clinical health not elsewhere classified
UTAS Author:Calford, MB (Professor Mike Calford)
ID Code:91302
Year Published:2005
Web of Science® Times Cited:2
Deposited By:Research Division
Deposited On:2014-05-13
Last Modified:2014-05-13

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