We have studied the mechanism of S(N)2@P reactions in the model systems X(-) + PMe(2)Y and X(-) + POR(2)Y (with R=Me, OH, OMe; and X, Y=Cl, OH, MeO) using density functional theory at OLYP/TZ2P. Our main purpose is to analyze the nature of the Walden inversion in our model nucleophilic substitution reactions. Walden inversion is well-known to proceed, in general, as a concerted umbrella motion ...

Dynamics and mechanisms of the F− + CH3Br(v = 0) → Br− CH3F (SN2 via Walden inversion, front-side attack, double inversion), inverted-CH3Br (induced HF CH2Br− (proton abstraction), FH⋯Br− 1CH2 reactions are investigated using a high-level global ab initio potential energy surface, quasiclassical trajectory method, as well non-standard configuration- mode-specific analysis techniques. A vector-p...

Associations Between Healthcare Facility Types and Healthcare-Associated Infections by Aretha D. Miller MPH, Walden University, 2012 BsCN, Ryerson University, 2002 Doctoral Study Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy Public Health Walden University January 2016