I became interested in chemistry from the age of 12 and stuck with it to
undertake a masters degree and now a PhD in the subject! Below I have outlined
some of my interests in the subject.
The areas of chemistry I am interested in are mainly theoretical and inorganic
chemistry, which are prominent in my PhD project. When I first came to
University, I was actually an organic chemist, inspired by the content in the
A-level course. Physical chemistry I foudn hard and vowed never to become a
physical chemist! Yet, here I am now doing inorganic chemistry and dealing with
deep quantum chemistry!
During my PhD, I have assisting with teaching of undergraduates. This has
included laboratory supervision of both 1st and 3rd year undergrads in both
inorganic and physical chemistry. On one occasion, I was the "mercury monitor"
managing the use of mercury in one practical! I have also had my own 2nd year
tutor group for physical chemistry. I have thoroughly enjoyed both teaching
experiences and expect to do a lot more during the rest of my PhD! Having said
that, I am not planning to be a teacher at the end of the PhD!
Properties of Metallomacrocycles With d6 Metal Centres (PhD Subject)
In 1990, the famous chemist Jean-Marie Lehn said that "supermolecules are to
molecules and the intermolecular bond what molecules are to atoms and the
covalent bond". Metallomacrocycles are examples of supermolecules, effectively
molecules made up of other smaller molecules. In this case, they are cyclic and
comprise organic linker units between corners made up of metal-centred
complexes. These macrocycles are often called Molecular Squares.
The metallomacrocycles I am investigating contain two metals: ruthenium and
rhenium, linked together by an interesting curved molecule called
quaterpyridine, effectively four hexagonal units linked together into a C shape.
Due to its shape, the quaterpyridine changes the overall macrocycle shape into a
bowl rather than a square resulting in a more rhombic cavity in the centre. This
cavity can accept smaller guest molecules which can also affect the overall
macrocycle shape such as by closing it up.
It is these @host-guest@ interactions which I am studying, both theoretically
and experimentally. This means that half of the time I am using quantum
molecular modelling on the computer to model the molecular systems, and the
other half in the lab synthesising the macrocycle and analysing interactions
with the smaller guest molecules.
This paper from Chemistry: A European Journal introduces the
metallomacrocycles used in my PhD. Two of the coauthors are Jim Thomas and
Anthony Meijer, my PhD supvervisors.
Computational Chemistry Modernisation
Computational chemistry, as the name suggests, is an application of computers in
solving chemical problems. A large amount of software has been developed by
research groups across the world to solutions to these problems, ranging from
simple laboratory-centred calculators right up to the frontiers of quantum
molecular modelling. Multiple solutions may be available for similar problems;
for example, in quantum molecular modelling a model could be made on a molecular
system either at a fixed point, where the molecule is alone in the Universe
surrounded by a vacuum or a solvent, or as part of a periodic pattern repeating
to infinity in space, thus effectively a crystal structure.
A lot of the software has been developed over many years, and a considerable
amount is still written in Fortran 77, a dialect of the Fortran programming
language from 1977. Some code is being updated, but only to Fortran 90, the 1990
version of the language: there have since been versions from 1995, 2003 and
2008. The 2003 specification offers huge extensions to the language, including
object-oriented programming, greater interoperability with C, input/output
enhancements, and much more. Although Fortran is very good for scientific calculations, using
antiquated versions of the language will not take full advantage of modern
computational power or modern programming paradigms and models. Additionally, every Fortran compiler is different: the
results using one may be completely different when using another! Unfortunately,
this is not the end of the problem, as in the majority of cases, software is
difficult to install as it requires specific dependencies created by research
groups all over the world, some of which are very hard to come by as you are not
told from where you can acquire them!
In 2000, Microsoft released the .NET Framework, an extensive class library for
Windows software development. Through projects such as Mono and DotGNU, as well
as some work by Microsoft, implementations are now available on UNIX systems,
including Mac OS X and Linux. Unlike native programs, .NET applications run
within a program called the Common Language Runtime (CLR) which "manages" the
running of the application, including memory and security thus ensuring it runs
smoothly and safely. Additionally, when first run on a target machine, a .NET
application is compiled to the machine specification therefore enabling it to
run with optimum performance.
.NET also offers very simple methods to implement functionality which would
normally be very complicated in native programs, such as parallel programming,
the ability for the program to run multiple tasks simultaneously on multiple
threads or processor cores. In Fortran, this is complicated, requires excessive
knowledge, and requires exact control. Within .NET, only a couple of lines of
code are required to acheive the same results, and .NET controls the hardware to
run at optimum performance.
A leap from Fortran 77 to C#, Visual Basic .NET,
or even (Heaven forbid!) Fortran 2003 may seem a big jump to research groups,
but it is a leap I believe should be made, sooner than later. Additionally,
investment into better development software should be made rather than using
simple text editors which are unable to recognise errors, thus leading to buggy
software being released, an unfortunate occurence which seems to happen too much
at present in computational chemistry!
Chemistry on Unexpected Technologies
As well as standard computers, there are other platforms which could be put to
great use within chemistry. The rise of the smartphone, including Windows Phone,
iOS, and Android have seen a wide range of applications being developed for each
operating system, and some have been for chemistry, including a large number of
Periodic Tables and revision cards. Between these applications, are calculators
to assist with labwork, reaction mecanism references, as well as 3-dimensional
molecular viewers and editors!
Other platforms of potential use are games consoles, specifically with the new
interaction offered by the Nintendo Wii, the PlayStation Move, and Xbox Kinect.
This interactivity could be utilised not only for games based on science, but
even within research itself. Imagine a research group meeting where the group is
discussing a large molecule they wish to make from a starting reagent, the
latter also large and complicated. By having an Xbox 360 with Kinect controller
as well as software for viewing 3-dimensional molecular structures, the entire
group could interact with the structure without standing up! Research over
previous years has also demonstrated the immense power games console processors
have which could be utilised within scientific research!
Admittedly, this is more of a biological interest! I suffer from the genetic
disorders of Albinism and Nystagmus, which results in a lack of pigment and poor
eyesight. This results in sinsitive skin and difficulty when sight is important
(or useful!) such as when travelling or for work. If cybernetic eye implants are
ever perfected, I intend to be one of the first to sign up! Plus, I woule be
able to call myself a cyborg!