White City is a small area in west london created as an exhibition site in 1908, morphing over the years into an Olympic games venue, a greyhound track, the home nearby of the BBC (British Broadcasting Corporation) and most recently the new western campus for Imperial College London.♣ The first Imperial department to move into the MSRH (Molecular Sciences Research Hub) building is chemistry. As a personal celebration of this occasion, I here dedicate three transition states located during my first week of occupancy there, naming them the White City trio following earlier inspiration by a string trio and their own instruments.
Posts Tagged ‘Imperial College’
The “White City Trio” – The formation of an amide from an acid and an amine in non-polar solution (updated).
Wednesday, August 8th, 2018Tags:acetic acid, Acid, Amide, Amine, carboxylic acid, Chemistry, Company: BBC, Company: British Broadcasting Corporation, energy, Ester, exhibition site, free energy barrier, Functional groups, Hydrogen bond, Imperial College, Imperial College London, Ionic product, Newspaper & Magazine Printing Services, Non-ionic product, Olympic games, Organic chemistry, White City Trio
Posted in Interesting chemistry | 6 Comments »
The "White City Trio" – The formation of an amide from an acid and an amine in non-polar solution (updated).
Wednesday, August 8th, 2018White City is a small area in west london created as an exhibition site in 1908, morphing over the years into an Olympic games venue, a greyhound track, the home nearby of the BBC (British Broadcasting Corporation) and most recently the new western campus for Imperial College London.♣ The first Imperial department to move into the MSRH (Molecular Sciences Research Hub) building is chemistry. As a personal celebration of this occasion, I here dedicate three transition states located during my first week of occupancy there, naming them the White City trio following earlier inspiration by a string trio and their own instruments.
Tags:acetic acid, Acid, Amide, Amine, carboxylic acid, Chemistry, Company: BBC, Company: British Broadcasting Corporation, energy, Ester, exhibition site, free energy barrier, Functional groups, Hydrogen bond, Imperial College, Imperial College London, Ionic product, Newspaper & Magazine Printing Services, Non-ionic product, Olympic games, Organic chemistry, White City Trio
Posted in Interesting chemistry | 6 Comments »
PIDapalooza 2018. A conference like no other!
Tuesday, January 23rd, 2018Another occasional conference report (day 1). So why is one about “persistent identifiers” important, and particularly to the chemistry domain?
Tags:Academic publishing, Andy Mabbett, Digital Object Identifier, Identifiers, Imperial College, Index, Information science, Johanna McEntyre, Knowledge, Mark Hahnel, ORCiD, Persistent identifier, Publishing, Quotation, researcher, Scholarly communication, SciCrunch, search engines, Technical communication, Technology/Internet, Tom Gillespie
Posted in Chemical IT | 1 Comment »
Conference report: an example of collaborative open science (reaction IRCs).
Thursday, May 25th, 2017It is a sign of the times that one travels to a conference well-connected. By which I mean email is on a constant drip-feed, with venue organisers ensuring each delegate receives their WiFi password even before their room key. So whilst I was at a conference espousing the benefits of open science, a nice example of open collaboration was initiated as a result of a received email.‡
Tags:animation, chemical reactions, City: Cupertino, Company: Cupertino Elec, Company: Firefox Communic, Computer Hardware - NEC, computing, detective, Digital media, Drip, Electronic documents, Electronic publishing, Email, HTML, Imperial College, Linux, operating system, Password, Person Location, Steven Kirk, Technology/Internet, XML
Posted in Chemical IT | No Comments »
Revisiting (and maintaining) a twenty year old web page. Mauveine: The First Industrial Organic Fine-Chemical.
Thursday, February 2nd, 2017Almost exactly 20 years ago, I started what can be regarded as the precursor to this blog. As part of a celebration of this anniversary, I revisited the page to see whether any of it had withstood the test of time. Here I recount what I discovered.
Tags:10.5517, Advertising & Marketing - NEC, chemical context, chemical markup language, City: London, Commercial REITs - NEC, Company: Chime, Company: Eastman Kodak, Company: First Industrial, digital cameras, Digital Object Identifier, food additives, HTML, Imperial College, industrial strength HTML editor, Java, JavaScript, manufacturing factory, mauveine using molecular modelling software, Person Attributes, Photographic Equipment, Technology/Internet, validation tool, Web, web archaeology, web server, XML, year old Web pages
Posted in Chemical IT, Historical | 1 Comment »
500 chemical twists: a (chalk and cheese) comparison of the impacts of blog posts and journal articles.
Friday, June 3rd, 2016The title might give it away; this is my 500th blog post, the first having come some seven years ago. Very little online activity nowadays is excluded from measurement and so it is no surprise that this blog and another of my “other” scholarly endeavours, viz publishing in traditional journals, attract such “metrics” or statistics. The h-index is a well-known but somewhat controversial measure of the impact of journal articles; here I thought I might instead take a look at three less familiar ones – one relating to blogging, one specific to journal publishing and one to research data.
Tags:Country: Svalbard and Jan Mayen, CrossRef, head of information resources, HTML, Imperial College, librarian, online activity, Online Usage, PDF, researcher, search engines, usage statistics portal
Posted in Chemical IT | 4 Comments »
Global initiatives in research data management and discovery: searching metadata.
Monday, March 7th, 2016The upcoming ACS national meeting in San Diego has a CINF (chemical information division) session entitled "Global initiatives in research data management and discovery". I have highlighted here just one slide from my contribution to this session, which addresses the discovery aspect of the session.
Tags:Academic publishing, chemical, chemical information division, Chemical nomenclature, chemical structures, Chemical substance, chemical/x-wavefunction, Cheminformatics, City: San Diego, content media, data repository search, format type chemical/x-* , Identifiers, Imperial College, Imperial College London, International Chemical Identifier, JSON, media types, multipurpose internet media extensions, ORCiD, PDF, potential such systems, research data management, Search queries, Technical communication, Technology/Internet
Posted in Chemical IT | 2 Comments »
The 2015 Bradley-Mason prize for open chemistry.
Friday, June 26th, 2015Open principles in the sciences in general and chemistry in particular are increasingly nowadays preached from funding councils down, but it can be more of a challenge to find innovative practitioners. Part of the problem perhaps is that many of the current reward systems for scientists do not always help promote openness. Jean-Claude Bradley was a young scientist who was passionately committed to practising open chemistry, even though when he started he could not have anticipated any honours for doing so. A year ago a one day meeting at Cambridge was held to celebrate his achievements, followed up with a special issue of the Journal of Cheminformatics. Peter Murray-Rust and I both contributed and following the meeting we decided to help promote Open Chemistry via an annual award to be called the Bradley-Mason prize. This would celebrate both “JC” himself and Nick Mason, who also made outstanding contributions to the cause whilst studying at Imperial College. The prize was initially to be given to an undergraduate student at Imperial, but was also extended to postgraduate students who have promoted and showcased open chemistry in their PhD researches.
Tags:Cambridge, chemical data, Chemistry Central, Collective intelligence, Crowdsourcing, Doctor of Philosophy, Education, European Union, France, GITHUB INC., Imperial College, Jean Claude Bradley, lab on a chip, Lyon, Nick Mason, Nonprofit technology, Open content, Peter Murray-Rust, reward systems, Technology/Internet, Tom Arrow, Tom Phillips, Wikimedia Foundation, wikipedia, World Wide Web, young scientist
Posted in Bradley-Mason Prize for Open Chemistry, Chemical IT | 1 Comment »
Mechanism of the Lithal (LAH) reduction of cinnamaldehyde.
Wednesday, April 1st, 2015The reduction of cinnamaldehyde by lithium aluminium hydride (LAH) was reported in a classic series of experiments[1],[2],[3] dating from 1947-8. The reaction was first introduced into the organic chemistry laboratories here at Imperial College decades ago, vanished for a short period, and has recently been reintroduced again.‡ The experiment is really simple in concept; add LAH to cinnamaldehyde and you get just reduction of the carbonyl group; invert the order of addition and you additionally get reduction of the double bond. Here I investigate the mechanism of these reductions using computation (ωB97XD/6-311+G(d,p)/SCRF=diethyl ether).
References
- R.F. Nystrom, and W.G. Brown, "Reduction of Organic Compounds by Lithium Aluminum Hydride. I. Aldehydes, Ketones, Esters, Acid Chlorides and Acid Anhydrides", Journal of the American Chemical Society, vol. 69, pp. 1197-1199, 1947. http://dx.doi.org/10.1021/ja01197a060
- R.F. Nystrom, and W.G. Brown, "Reduction of Organic Compounds by Lithium Aluminum Hydride. II. Carboxylic Acids", Journal of the American Chemical Society, vol. 69, pp. 2548-2549, 1947. http://dx.doi.org/10.1021/ja01202a082
- F.A. Hochstein, and W.G. Brown, "Addition of Lithium Aluminum Hydride to Double Bonds", Journal of the American Chemical Society, vol. 70, pp. 3484-3486, 1948. http://dx.doi.org/10.1021/ja01190a082
Tags:Al-H-Li bridge, dihydrocinnamyl alcohol reduction product, free energy, Imperial College, independent researcher, low energy escape route, lower energy alternative, metal, pence
Posted in reaction mechanism | 5 Comments »
The mechanism of diazo coupling: more hidden mechanistic intermediates.
Saturday, March 8th, 2014The diazo-coupling reaction dates back to the 1850s (and a close association with Imperial College via the first professor of chemistry there, August von Hofmann) and its mechanism was much studied in the heyday of physical organic chemistry.[1] Nick Greeves, purveyor of the excellent ChemTube3D site, contacted me about the transition state (I have commented previously on this aspect of aromatic electrophilic substitution). ChemTube3D recruits undergraduates to add new entries; Blue Jenkins is one such adding a section on dyes.
References
- S.B. Hanna, C. Jermini, H. Loewenschuss, and H. Zollinger, "Indices of transition state symmetry in proton-transfer reactions. Kinetic isotope effects and Bronested's .beta. in base-catalyzed diazo-coupling reactions", Journal of the American Chemical Society, vol. 96, pp. 7222-7228, 1974. http://dx.doi.org/10.1021/ja00830a009
Tags:covalent systems, first professor, free energy, Imperial College, lowest energy pose, Nick Greeves, professor of chemistry
Posted in reaction mechanism | 2 Comments »