My current research focuses in two directions. In one direction, three dimensional molecular structures of chiral molecules, in the solution or vapor phase, are determined using chiroptical spectroscopic methods. This direction also involves developing new instrumental techniques and the use of quantum theoretical techniques. In the second direction, the secondary structures of biological molecules are determined.
The first quantum mechanical predictions of VROA [J. Phys. Chem., 94, 8106-8112 (1990)] and of optical rotation [Mol. Phys. 91, 551-554 (1997)] carried out in this laboratory led to remarkable progress in these areas.
The research in my lab uses the experimental measurements in the above mentioned areas, and combines them with either corresponding quantum mechanical predictions or spectra-structure correlations (in the case of biological molecules) to establish the structures of chiral organic molecules and biological molecules in the solution phase.
Ab initio Raman and Raman Optical Activity Spectra. J. Phys. Chem. 94, 8106-8112 (1990).
First determination of Absolute configurations :
“Absolute Configurations of Naturally Occurring - and -Ladderanoic Acids: Isolation, Chiroptical Spectroscopy, and Crystallography”, J. Nat. Prod. (2018) DOI: 10.1021/acs.jnatprod.8b00458.
“Absolute configuration of bromochlorofluoromethane from experimental and ab initio theoretical vibrational Raman optical activity”, Angew. Chem Int. Ed. 36, 885-887 (1997); “Absolute configuration of bromochlorofluormethane”, Angew. Chem. Int. Ed. 41(23), 4544-4546 (2002).
“Absolute configuration of Isoflurane”, J. Am. Chem. Soc.114, 10953-10955 (1993).
Representative Recent Publications :
“Absolute configuration of a rotaxane determined from vibrational and electronic circular dichroism spectra”, Andrew R. Puente, Adrien Bessaguet, Noël Pairault, Grégory Pieters, Jeanne Crassous, Prasad L. Polavarapu, Isabelle Opalinski, Sébastien Papot, Chirality (in press).
“Chiral Molecular Structure Determination for a Desired Compound Just from Its Molecular Formula and Vibrational Optical Activity Spectra”, Jordan L. Johnson and Prasad L. Polavarapu, J. Phys. Chem. A. https://doi.org/10.1021/acs.jpca.1c06369
“Absolute configuration of seco-eudesmanolide inuloxin D from experimental and predicted chiroptical studies of its 4-O-acetyl derivative”, Jordan L. Johnson, Ernesto Santoro, Roukia Zatout, Ana G. Petrovic, Alessio Cimmino, Stefano Superchi, Antonio Evidente, Nina D. Berova, and Prasad L. Polavarapu, Chirality 2021, 33, 233–241. http://dx.doi.org/10.1002/chir.23301
“Chemical synthesis of [2H]-ethyl tosylate and exploration of its crypto-optically active character combining complementary spectroscopic tools”, Timothée Naret, Philippe Lesot, Andrew R. Puente, Prasad L. Polavarapu, David-Alexandre Buisson, Jeanne Crassous, Grégory Pieters and Sophie Feuillastre, Org. Lett. 2020, 22, 8846–8849. https://doi.org/10.1021/acs.orglett.0c03219
“How Important Are the Intermolecular Hydrogen Bonding Interactions in Methanol Solvent For Interpreting the Chiroptical Properties ?”, Prasad L. Polavarapu, Ernesto Santoro, Cody L. Covington, Jordan L. Johnson, Andrew R. Puente, Nathan D. Schley, Zabeera Kallingathodi, Prasanth C. Prakasan, Simimole Haleema, Annu Anna Thomas, and Ibrahim Ibnusaud, Spectrochim Acta: Molecular and Biomolecular Spectroscopy 2021, 247, 119094. https://doi.org/10.1016/j.saa.2020.119094;
“Vibrational optical activity for structural elucidation of natural products”, Prasad L. Polavarapu, Ernesto Santoro, Nat. Prod. Rep. 2020, 37, 1661-1699. https://doi.org/10.1039/D0NP00025F