IIIT Hyderabad Publications |
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Preferential cyclization in tetrahydrofuran amino acids.Authors: N. V. Suresh Kumar,Purshotam Sharma,Tushar Kanti Chakraborty,Harjinder Singh Conference: 5th Singapore India Colloborative and Cooperative Chemistry Symposium (SLNCCC-5), Hyderabad, Feb 20-21, 2009 Date: 2009-09-01 Report no: IIIT/TR/2009/130 AbstractWe provide theoretical insights for the observed preference of cyclodimerization over intramolecular cyclization reactions in tetrahydrofuran amino acid using high level DFT quantum chemical methods, in the gas phase as well as in continuum solvent medium. Thermodynamic results obtained from Hessian calculations indicate the higher stability of intermolecularly cyclized dimer over intramolecularly cyclized monomer. NBO and AIM analysis also support the existence of additional stabilizing hydrogen bond interactions in intermolecularly cyclized products. Further justification for the presence of stabilizing interactions in intermolecularly cyclized products comes from the molecular electrostatic potentials and electron density surfaces. Centre for Computational Natural Sciences and Bioinformatics |
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