We are developing a 2D IR technique which covers the entire Mid-IR range. Such a technique in principle allows three-dimensional molecular conformations to be directly determined. We aim to develop this method as a routine molecular structural and conformational analytical tool, available to general chemists and researchers in other fields.

As a first demonstration of the new method, 3D molecular conformations of 1-cyanovinyl acetate in a CCl4 solution are determined by this approach1 . There are still many aspects of fundamental work to be done to grow the technique into a practical tool. There are still many fundamental questions waiting for answers. To answer these fundamental questions, we are using the same strategy as for the molecular ruler project: developing new technical approaches, designing new model systems, and creating new theoretical models.

Again, the new setup opens new avenues for us. We are now able to determine the molecular conformations and structures and dynamics on nanoparticles with this tool. We are using this method to investigate the general impacts of properties of nanoparticles on the structures and conformations and vibrational dynamics of molecules on their surfaces, and the conformational changes of biomolecules induced by denaturation.

(A)FTIR spectrum of 1-cyanovinyl acetate in a CCl4 solution; (B)the two most probable molecular conformations of 1-cyanovinyl acetate in a CCl4 solution, determined by the multiple-mode 2D IR method; (C)multiple mode 2D IR spectrum of 1-cyanovinyl acetate in a CCl4 solution.

Publications

Bian, H. T.; Li, J. B.; Wen, X. W.; Sun, Z. G.; Song, J.; Zhuang, W.; Zheng, J. R. J. Phys. Chem. A, 2011, 115, 3357.

Bian, H. T.; Li, J. B.; Chen, H. L.; Yuan, K. J.; Wen, X. W.; Li, Y. Q.; Sun, Z. G.; Zheng, J. R. J. Phys. Chem. C , 2012, 116, 7913