2009
DOI: 10.1016/j.bpc.2008.12.013
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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

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Cited by 29 publications
(12 citation statements)
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“…The QTAIM has proved to be a very useful tool in describing electron densities in H-bond systems [25,[27][28][29][30][31]. Defining and characterizing a chemical bond through the existence of, and the properties at the associated bond critical point (BCP), is at the core of the QTAIM study of chemical bond in molecules.…”
Section: Computational Detailsmentioning
confidence: 99%
“…The QTAIM has proved to be a very useful tool in describing electron densities in H-bond systems [25,[27][28][29][30][31]. Defining and characterizing a chemical bond through the existence of, and the properties at the associated bond critical point (BCP), is at the core of the QTAIM study of chemical bond in molecules.…”
Section: Computational Detailsmentioning
confidence: 99%
“…In addition to that several spectroscopic studies have been reported for l-cysteine [14][15][16]. In the present study, FT-IR and FT-Raman spectral investigation of non-ionized LCY have been performed using density functional theory (DFT) and vibrational spectral analysis of LCY on the basis of the calculated potential energy distribution (PED).…”
Section: Introductionmentioning
confidence: 99%
“…The QTAIM has proved to be a very useful tool in describing electron densities in H-bond systems [18,[30][31][32][33][34]. Especially, according to QTAIM theory, Koch and Popelier proposed a set of criteria for the existence of H-bond [35].…”
Section: Qtaim Analysismentioning
confidence: 98%
“…?G(d,p) basis set [16,17] was used. It has been demonstrated that B3LYP of theory is very reliable for predicting hydrogen bonding interactions [18][19][20][21]. First, the geometries of the isolated cysteine and propanoic acid monomers were fully optimized.…”
Section: Computational Detailsmentioning
confidence: 99%