The past ten years has shown a huge increase in desktop computer power, as well as in the growth of the internet and electronic media. These new innovations have provided a challenge, as well as great opportunity, for a visual subject such as chemistry to present itself in a much more appealling way than has previously been possible. Chemists working in industrial laboratories as well as academics in universities are having to become increasingly more computer literate to keep up with the pace of change. However, there is still some reluctance amongst chemists to adopt and use the new technology, preferring to use 'tried and trusted' methods. Some of this reluctance may be put down to the stubborn attitudes of 'philistine' scientists, who think that use of the new technology somehow corrupts the purity of the subject. I've even heard one chemist exclaim that "Chemists should be doing chemistry, not drawing pretty pictures on computers". But most of the apprehension comes from the speed with which the new technology has developed - giving the feeling that it's too difficult to learn, too time consuming, and too little like chemistry for them to bother with. The aim of this article, therefore, is to try to alleviate these fears, and to show just how simple it is to create stunning visualisations of chemical processes using software available for most desktop computers. These visualisations not only make exciting and stimulating teaching aids, but help to communicate complicated ideas to specialists and non-specialists, alike. They also provide enhanced content (i.e. containing more information) than is possible in purely text form. In a world that is increasingly image driven, chemistry has to compete with many other subjects for students, funding and public opinion (which affects the other two!). After all, science is as much about communicating your ideas as it is about the ideas themselves, and a stunning visual presentation can have much more impact than a page of text. And chemistry has a great advantage over other subjects, in that it can be extremely visual - appropriate use of these images can go a long way to 'putting the fun back into the subject'.
So what is the motivation for chemists to learn about visualisation of chemical processes? Well, put simply, everyone else will soon be doing it, and if you don't do it as well your papers/lectures/presentations will begin to look dull and lifeless in comparison. For example, ten years ago in most universities all chemistry lectures were performed by the lecturer writing the notes laboriously on a blackboard, or maybe on an overhead projector, whilst students simply copied the notes in silence. This 'chalk-and-talk' method of teaching was often quite dull, and a side-effect was that students often became very disheartened with the subject after a couple of years. Nowadays, increasing numbers of universities (and even schools) have the facility for computer-based presentations using data-projectors. Lecturers now have the facility for professional standard presentations using packages such as Microsoft Powerpoint or Lotus Freelance, in colour, with animations, 3D structures of molecules, and even mpeg movies of experimental demonstrations (especially the hazardous or spectacular ones which cannot be performed 'live' in the lecture theatre). Of course, as more lecturers make use of this technology, the students will come to expect it as the norm, and if a lecturer gives an old-fashioned chalk-and-talk presentation they will probably receive very unfavourable comments in the student feedback!
The same logic applies to scientific publications. Almost all Journals are now available on-line, and some (like PhysChemComm) are entirely electronic. Electronic publishing allows authors to enhance their papers in ways that are impossible for print articles. For example, colour printing is very expensive, but colour costs nothing in an electronic document, yet adds much more depth and clarity to diagrams and graphs. (As the technical editor of an electronic Journal myself, I am still amazed at the number of submissions I receive where the diagrams are all still in black-and-white!). The same is true for 3D structure files - they are so easy to create (see later) that I believe all electronic papers should include the 3D structure files of any molecules mentioned in the text. This may become more important in the next few years, when it should become possible to search the entire internet for 3D molecular structures or fragments. At present it is possible to search for such structures in self-contained databases, but there is no reason that the searches shouldn't eventually be extended to the entire internet - provided of course, authors have put the structures in their papers in the first place!
Such visual interpretation of chemical ideas has long been the familiar territory of computational chemists, who have used mainframe computers, and specialised programs such as Gaussian, MOPAC, MOLPRO, CAChe or GAMESS to create animations and 3D structures. However, these programs were often restricted to specialists, either because of the cost of the package, or more usually, because the average bench chemist did not have the time, or the technical knowledge of quantum mechanics and bonding theory to work the packages correctly. But in the last few years, a number of cheap (or even free) programs and packages have become available for the desktop PC, which are user-friendly and quick to learn, and which do not require a high degree of specialist knowledge. Thus, visually appealling chemical displays can now be created by non-theoreticians in a matter of minutes.
So, with all this added advantage of creating visually appealling documents with enhanced content, why have chemists (and other scientists) been slow to adopt it? In my opinion, one of the main retarding forces has been the predominance of Journals to use Adobe Acrobat (pdf) files as their preferred, or worse, only method of publication on the internet. Journal editors prefer pdf format because the documents look professionally produced, they all have a consistent appearance and style suitable for the Journal, and they can be easily printed. But Acrobat files simply take the wonderful diversity and enhanced features available in the on-line articles, and reduce them to the flat, 2D black-and-white of the printed page. In my opinion that's like taking a Porsche and fitting it with a lawnmover engine and only two wheels! My concern is that with pdf files, potential authors get the impression that an electronic article is identical to a normal printed article, except it's available on-line -and that they therefore do not need to give consideration to use of colour, 3D structures, animations, interactive spectra, etc because the filetype won't support it.
So, in the next few sections, I shall try to show you how easy it is to create stunning chemical images, for use in lectures, on-line courses, electronic Journal articles, web pages, etc. I don't intend this to be a comprehensive review of all the packages available, but just an introductory 'how-to-do-it' article to show you how you might put the fun back into the presentation of your work, as well as add valuable extra content.