3 results for “substituent effect”

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Research ArticleOpen accessPhrase in the titlePhysical Properties of Phenol Compound: Semi-empirical Calculation of Substituent Effects [Part One]Ammar A. Ibrahim, Eid A. AbdalrazaqProblem statement: Physical properties of phenol compound such as steric energy, charge of oxygen, ionization potential, dipole moment, LUMO and bond length have been calculated. Approach: All molecular geometries were minimized by quantum mechanic especially at (AM1) method was used to investigate the effect of a variety of substituents on the phenol (H, o-Cl, p-Cl, m-Cl, o-CH3, m-CH3, p-CH3, o-NH2, … …American Journal of Applied Sciences, Vol. 6, Issue 7 · 31 Jul 2009 · 7,365 accessesView PDF Cite

Research ArticleOpen accessIn the abstractA Quantum Mechanical Study of Structural and Electronic Dilution Effects in Paramagnetic Chemical Exchange Saturation Transfer AgentsWhelton A. Miller III, Preston B. MooreWe present a computational study of the effect of chemical modifications of the meta and para substituents in the coordinating pendant arm of a modified 1,4,7,10-tetraazacyclododecane-N, N’, N’’, N’’’-tetraamide (DOTAM) ligand on the Chemical Exchange Saturation Transfer (CEST) signal. Magnetic Resonance Imaging (MRI) is currently one of the most widely used techniques available. MRI has led to a new class … …Journal of Organic and Biomolecular Simulations, Vol. 1, Issue 1 · 11 Dec 2013 · 28,364 accessesView PDF Cite

Research ArticleOpen accessIn the abstractFactor Analysis, Target Factor Testing and Model Designing of Aromatic Solvent Effect of the Formyl Proton Nuclear Magnetic Resonance Chemical Shift in Para substituted BenzaldehydesGhazwan F. FadhilProblem statement: The variations of formyl proton Chemical Shifts (CS) of p-substituted benzaldehydes in aromatic solvents were investigated. The validity of several physical solvent and empirical solvent scales was examined. Also, to predict dipolarity-polarizability (π*) solvent scale for some aromatic solvents. Model designing was also achieved to rationalize the aromatic solvent effect on the formyl proton CS. Approach: The previously … …American Journal of Applied Sciences, Vol. 7, Issue 1 · 31 Jan 2010 · 7,582 accessesView PDF Cite