Citation: HE Rui, JIAO Yan-Hua, LIANG Yuan-Yuan, CHEN Can-Yu. Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2051-2058. doi: 10.3866/PKU.WHXB20110930 shu

Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines

1.
Research Center of Biomedicine and Health, Hangzhou Normal University, Hangzhou 311121, P. R. China

Received Date: 3 June 2011
Available Online: 26 July 2011
Fund Project: 杭州市科技发展计划项目(20091133B09) (20091133B09) 浙江省医药卫生科研基金(2009A158) (2009A158)浙江省公益性技术应用研究计划项目(2010C33132) (2010C33132)

Theoretical predictions are helpful for the spectroscopic identification of complicated organic and biological systems. For nuclear magnetic resonance (NMR) parameters, however, the chemical shift and quadrupole coupling constant (QCC) of the solid crystals are considerably affected by hydrogen bonding and van der Waals interactions from neighboring molecules and the crystal lattice leading to significant spectroscopic differences compared to isolated monomer molecules. Therefore, it is necessary to take these two factors into account for the precise predictions of chemical shifts and QCCs of solid crystals. L-alanylglycine dipeptide and nitrobenzene were selected as model crystals to demonstrate these effects. Here, the chemical shielding (CS) and QCC data were calculated based on the periodic structure model. The incorporation of intermolecular hydrogen bonding and crystal lattice effects by periodic models was found to be crucial in obtaining reliable predictions of CS and QCC values and rendering more explicit spectroscopic assignments for solid organic and biological systems.
- NMR,
- Quadruple coupling constant,
- DFT calculation,
- Hydrogen bonding interaction
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