Calculation of NMR chemical shifts in organic solids: Accounting for motional effects

被引:100
作者
Dumez, Jean-Nicolas [1 ]
Pickard, Chris J. [1 ]
机构
[1] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland
基金
英国工程与自然科学研究理事会;
关键词
ab initio calculations; chemical shift; density functional theory; molecular dynamics method; nuclear magnetic resonance; organic compounds; pseudopotential methods; vibrational states; VIBRATIONAL WAVE-FUNCTION; AB-INITIO CALCULATIONS; PROTON SPIN-DIFFUSION; MOLECULAR-DYNAMICS; L-ALANINE; CRYSTAL-STRUCTURES; POLYATOMIC-MOLECULES; STATE; CRYSTALLOGRAPHY; SPECTROSCOPY;
D O I
10.1063/1.3081630
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
NMR chemical shifts were calculated from first principles for well defined crystalline organic solids. These density functional theory calculations were carried out within the plane-wave pseudopotential framework, in which truly extended systems are implicitly considered. The influence of motional effects was assessed by averaging over vibrational modes or over snapshots taken from ab initio molecular dynamics simulations. It is observed that the zero-point correction to chemical shifts can be significant, and that thermal effects are particularly noticeable for shielding anisotropies and for a temperature-dependent chemical shift. This study provides insight into the development of highly accurate first principles calculations of chemical shifts in solids, highlighting the role of motional effects on well defined systems.
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页数:8
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