Anant Marahatta successfully defended his PhD dissertation this month (2012, November) at Tohoku University Sendai, Japan. We would like to congratulate him for his achievement.
His Ph.D. research work is mainly concentrated on the “Theoretical investigation of the structures and dynamics of the crystalline molecular gyroscopes”. His work is regarded as a complementary theoretical study that aimed to characterize the experimentally synthesized crystalline molecular gyroscopes (It is a compliment from the ACS reviewers). He computed series of quantum chemistry calculations by applying Gaussian-03 and density-functional-based tight-binding program (DFTB+) packages. Here is a short description of his research work.
The phenylene-bridged macrocages whose interior rotator (phenylene) is protected by an exterior framework (stator) are found to be structurally analogous with the macroscopic gyroscope and expected to have many several useful collective effects and properties in the crystal such as dichorism and birefringence. Recently, an X−ray crystallography of the gyroscope like molecule having a phenylene rotator encased in three long siloxaalkane spokes was reported by Prof. W. Setaka and his group. They observed the phenylene rotator at three stable positions around the molecular axis, suggesting the molecule demonstrates functions as a molecular gyroscope in crystal. The rotational dynamics and the underlying mechanisms of such novel molecular gyroscope were not revealed. I am the first to carry out series of quantum chemistry calculations for theoretically investigating its crystal structures and the rotational dynamics. Another objective of my research is finding computationally cheap yet decent theoretical method that can characterize the experimentally synthesized crystalline molecular Gyroscope.
The most important conclusion of this research work is that in the presence of highly efficient encapsulating frame around the rotating segment, the rotational dynamics of crystalline molecular gyroscopes can be dramatically improved with an extremely low activation barrier. It is very essential to realize the rotationally free molecular machines. I am able to reveal the microscopic mechanisms of rotations with the help of reasonably simple theoretical methods. It will be highly beneficial for the development of nanoscale devices based on assemblies of molecular gyroscopes.
He has started a post-doctoral position at the same University in Japan. We wish him a successful career ahead.
For detail, you can go through his research paper: