The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...

the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated ...

OBJECTIVES To establish how the terms recommended by the European Commission to describe side-effect risk in patient information leaflets (PILs) influences expectations of side-effects and to identify factors associated with these side-effect expectations. DESIGN A cross-sectional online survey was carried out by a market research company. SETTING Data were collected in England between 18th...

The European Marine Strategy Framework Directive (MSFD) requires EU Member States (MS) to achieve Good Environmental Status (GEnS) of their seas by 2020. We address the question of what GEnS entails especially with regard to the level at which targets are set (descriptors, criteria, indicators), to scales for assessments (regional, sub-divisions, site-specific), and to difficulties in putting i...

At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...

A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamide derivatives with anticonvulsant activity. The molecular structures of 51 compounds were optimized with the Semiempirical Method PM6 (Parametric Method-6) included in the MOPAC2009 software. The optimized structures of all the examined compounds were represented by 1497 DRAGON-type descriptors....