Biomass from plants is a critical renewable resource in today's production of transportation fuels and chemicals. Molecular level understanding of plant cell-wall components can lead to significant improvements in biomass conversion processes. We have carried out quantum chemical calculations to investigate the structural and electronic properties of lignin, cellulose, and hemicellulose. In this talk, I will highlight how our studies on plant cell-wall components are being combined with complimentary experimental techniques to provide a thorough understanding of lignocellulosic biomass architecture. The structure-property relationships that emerge from these studies are illustrated with particular emphasis on pretreatment, and catalytic conversion of techniques.            (1)        Cho, D. W.; Parthasarathi, R.; Pimentel, A. S.; Maestas, G. D.; Park, H. J.; Yoon, U. C.; Dunaway-Mariano, D.; Gnanakaran, S.; Langan, P.; Mariano, P. S. J. Org. Chem. 2010, 75, 6549.            (2)        Parthasarathi, R.; Bellesia, G.; Chundawat, S. P. S.; Dale, B. E.; Langan, P.; Gnanakaran, S. J. Phys. Chem. A 2011.            (3)        Parthasarathi, R.; Romero, R. A.; Redondo, A.; Gnanakaran, S. J. Phys. Chem. Letters 2011, 2, 2660.

Electronic structure studies of plant biomass for biofuels and chemicals

243rd National Meeting (2012)

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