Dr. C. N. Ramachandran

Department of Chemistry, Indian Institute of Technology Roorkee, Uttarakhand-247667

E-mail id: ramcnfcy[at]iitr.ac.in

 

MODELING OF WEAKLY INTERACTING SYSTEMS:

STUDIES ON GAS HYDRATES AND HOST-GUEST COMPLEXES OF CARBON NANOSTRUCTURES

Weak interactions such as van der Waals, π-π and hydrogen bonding are ubiquitous in nature and play vital role in several branches of science. These non-covalent interactions are capable of forming small host-guest complexes and/or large molecular architectures. Interestingly, these complexes exhibit properties different from those of the component species. A molecular level understanding of the formation and properties of such complexes is important both fundamental and application points of view. In this regard, we modeled a series of weakly interacting systems such as gas hydrates and host-guest complexes of different carbon nanostructures. Various properties of the above systems are studied using dispersion corrected density functional methods. The results of the above studies will be discussed.

The challenges in the modeling of gas hydrates and our studies on the processes involved in the early stages of the formation and dissociation of gas hydrates will be presented. The interaction of an encapsulated species beyond its host cage and the changes in the spectroscopic properties of those species in presence of an adjacent cage and/or the guest species in a neighboring cage will be also discussed.

References:

1. Shilpi, V., Kaur, S. P., Ramachandran, C. N., Chem. Phys. Lett. 2015, 626, 39-42.

2. Kaur, S. P., Ramachandran, C. N., Comp. Theor. Chem. 2016, 1092, 57-67.

3. Kaur, S. P., Ramachandran, C. N., Mol. Phys. 2018, 114, 54-63.

4. Kaur, S. P., Ramachandran, C. N., Int. J. Hyd. Energy. 2018, 49, 19559-19566.

5. Vinit, Sujith, K. S., Ramachandran., C. N., J. Phys. Chem. A. 2016, 120, 6990-6997.

6. Vinit, Ramachandran., C. N., J. Phys. Chem. A. 2017, 121,1708-1714.

7. Joshi, A., Ramachandran. C. N., Phys. Chem. Chem. Phys. 2016, 18, 14040-14045.

8. Joshi, A., Ramachandran. C. N., Phys. Chem. Chem. Phys., 2018,20, 15158-15167.

9. Joshi, A., Ramachandran. C. N., J.Phys. Chem. C., 2018,122, 19904-19912