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Other Spectroscopic Methods A single experimental techniquenot sufficient to underpin the nature of interactions responsible for spectral shifts. For example, similar spectral shifts can be obtained both from electrostatic effects as well as specific chemical interactions (like hydrogen bonding). A correlation (or its deviation) between two independent observables can provide insight into the nature of interactions involved. Correlations between 13C NMR, UV (n-pi*), and IR spectroscopic observables provide deeper insight regarding electrostatic and hydrogen bonding interactions. The correlations demonstrate that perform on spectroscopic experiment can predict the peak positions from other experiments. Further, these correlations allo us to pick and choose the spectroscopic method depending on the molecular system under study. Selected Publications:
1. Pick and Choose the Spectroscopic Method to Calibrate the Local Electric Field inside Proteins
T. Haldar, S. M. Kashid, P. Deb, S. Kesh, S. Bagchi*
J. Phys. Chem. Lett., 2016, ASAP (DOI: 10.1021/acs.jpclett.6b00852)
2. Electrostatic Interactions Are Key to C=O n-pi* Shifts: An Experimental Proof T. Haldar, S. Bagchi*
J. Phys. Chem. Lett., 2016, 7, 2270 - 2275 (DOI: 10.1021/acs.jpclett.6b01052)
3. Experimental Determination of the Electrostatic Nature of Carbonyl Electrostatic Interactions Using IR-NMR Correlations S. M. Kashid, S. Bagchi*
J. Phys. Chem. Lett., 2014, 5, 3211-3215 (DOI: 10.1021/jz501613p)
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