Posts Tagged ‘Fortran’
Thursday, January 7th, 2016
This 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 electrophile, followed by either proton abstraction or carbon dioxide loss from the resulting Wheland intermediate. This final study inverts this sequence by starting with the proton abstraction from an indolinone by a base to create/aromatize to a indole-2-enolate intermediate, which only then is followed by electrophilic attack (by iodine). Here I explore what light quantum chemical modelling might cast on the mechanism.
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References
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B.C. Challis, and H.S. Rzepa, "Heteroaromatic hydrogen exchange reactions. Part VIII. The ionisation of 1,3-dimethylindolin-2-one", Journal of the Chemical Society, Perkin Transactions 2, pp. 1822, 1975. http://dx.doi.org/10.1039/P29750001822
Tags:Arenium ion, Bases, diazo, Diazonium compound, Electrophile, Electrophilic aromatic substitution, Equilibrium chemistry, Fortran, Indole, light quantum chemical modelling, Metal ions in aqueous solution, Nuclear physics, Simple aromatic rings, Solutions
Posted in Historical, reaction mechanism | No Comments »
Saturday, November 1st, 2014
Egon Willighagen recently gave a presentation at the RSC entitled “The Web – what is the issue” where he laments how little uptake of web technologies as a “channel for communication of scientific knowledge and data” there is in chemistry after twenty years or more. It caused me to ponder what we were doing with the web twenty years ago. Our HTTP server started in August 1993, and to my knowledge very little content there has been deleted (it’s mostly now just hidden). So here are some ancient pages which whilst certainly not examples of how it should be done nowadays, give an interesting historical perspective. In truth, there is not much stuff that is older out there!
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Tags:3D printing language, ACS, BBC, Bryan Levitt, chemical audience, chemical information technologies, Darek Bogdal, Fortran, Guillaume Cottenceau, HTML, http, Java, large supermarket chain, personal Web presence, Python, researcher, spectroscopy, Tesco, Virtual reality, WATOC, web technologies
Posted in Chemical IT, Historical | No Comments »
Thursday, July 7th, 2011
Computers and I go back a while (44 years to be precise), and it struck me (with some horror) that I have been around them for ~62% of the modern computing era (Babbage notwithstanding, ~1940 is normally taken as the start of the modern computing era). So indulge me whilst I record this perspective from the viewpoint of the computers I have used over this 62% of the computing era. (more…)
Tags:chemical shifts, chemistry department computer network, controller, director, fancy phototypesetter, Fortran, GBP, Guggenheim, Historical, IBM, ICT, Imperial College, Joana, London Computing Centre, Michael Dewar, obviously enlightened teacher, Paul Weiner, Peter Murray-Rust, programmer, steady state chemical kinetics, Tektronix, Texas, University of London, University of London Computing Centre, Wimbledon, word processor
Posted in Chemical IT | 5 Comments »
Monday, August 31st, 2009
One of the many clever things that clever people can do with the Web is harvest it, aggregate it, classify it etc. Its not just Google that does this sort of thing! Egon Willighagen is one of those clever people. He runs the Chemical blogspace which does all sorts of amazing things with blogs.
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Tags:Chemical IT, Fortran, Google, HTML, regular text editor, software tools, USD
Posted in Chemical IT | No Comments »