Investigation of intermolecular hydrogen bond interactions in crystalline L-cysteine by DFT calculations of the oxygen-17, nitrogen-14, and hydrogen-2 EFG tensors and AIM analysis.

Abstract

A systematic computational study is carried out to investigate hydrogen bond (HB) interactions in the real crystalline structures of L-cysteine at 30 and 298 K by density functional theory (DFT) calculations of electric field gradient (EFG) tensors at the sites of O-17, N-14, and H-2 nuclei. One-molecule (monomer) and nine-molecule (cluster) models of L… (More)
DOI: 10.1016/j.bpc.2008.12.013

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