Surface science techniques such as scanning tunneling microscopy (STM), high-resolution electron energy loss spectroscopy (HREELS) and electrochemistry along with computational methods based on d...
Read ItThis poster was presented at the American Chemical Society in Philadelphia in August 2016 at the Sci-Mix gathering and at the ENVR section on Wednesday. SESSION: Sci-Mix SESSION TIME: August 22, 20...
Read ItAmmonium hydroxide (NH 4+...OH -) can be characterised quantum mechanically when stabilised by water bridges connecting the ion-pairs. It is a small step from there to hydronium hydroxide, or H 3O+...
Read ItEarlier, I constructed a possible model of hydronium hydroxide, or H 3O+.OH - One way of assessing the quality of the model is to calculate the free energy difference between it and two normal wat...
Read ItThe phenomenon of bond stretch isomerism, two isomers of a compound differing predominantly in just one bond length, is one of those chemical concepts that wax and occasionally wane. Here I explore...
Read ItDerek Lowe has a recent post entitled " Another Funny-Looking Structure Comes Through". He cites a recent medchem article[1] in which the following acetal sub-structure appears in a promising drug ...
Read ItThe original strategic objective of my PhD researches in 1972-74 was to explore how primary kinetic hydrogen isotope effects might be influenced by the underlying structures of the transition state...
Read ItEarlier I explored models for the heteroaromatic electrophilic protiodecarboxylation of an 3-substituted indole, focusing on the role of water as the proton transfer and delivery agent. Next, came ...
Read ItThis is the third and final study deriving from my Ph.D.[1]. The first two topics dealt with the mechanism of heteroaromatic electrophilic attack using either a diazonium cation or a proton as elec...
Read ItAnother mechanistic study we started in 1972[1] is here 40+ years on subjected to quantum mechanical scrutiny. The kinetics are again complex, the mechanism involving protonation‡ of the...
Read ItThe BBC TV quiz series Mastermind was first broadcast in the UK in 1972, the same time I was starting to investigate the mechanism of diazocoupling to substituted indoles as part of my Ph.D. resear...
Read ItThis is a talk I gave at the 5th Brazilian Conference on Natural Products as part of my “spare time” activities and to remain engaged with my passion of NMR, structure elucidation and computational...
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