物理化学学报2011，Vol.27Issue(9)：2051-2058,8.
有机和生物晶体固态核磁共振参数的准确预测
Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines
摘要
Abstract
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.关键词
核磁共振/四极耦合常数/密度泛函理论计算/氢键作用Key words
NMR/Quadruple coupling constant/DFT calculation/Hydrogen bonding interaction分类
化学化工引用本文复制引用
何睿,焦艳华,梁媛嫒,陈灿玉..有机和生物晶体固态核磁共振参数的准确预测[J].物理化学学报,2011,27(9):2051-2058,8.基金项目
The project was supported by the Science and Technology Development Program of Hangzhou,China (20091133B09),Zhejiang Provincial Medicine & Health Research Fund,China (2009A 158),and Zhejiang Provincial Public Welfare Application Project of China (2010C33132).杭州市科技发展计划项目(20091133B09),浙江省医药卫生科研基金(2009A158)和浙江省公益性技术应用研究计划项目(2010C33132) （20091133B09）
