A combined deuterium NMR and quantum chemical investigation of inequivalent hydrogen bonds in organic solids

被引：12
|
作者：
Webber, Renee [1 ]
Penner, Glenn H. [1 ]
机构：
[1] Univ Guelph, Dept Chem, Guelph, ON N1G 2W1, Canada
来源：
SOLID STATE NUCLEAR MAGNETIC RESONANCE | 2012年 / 47-48卷
基金：
加拿大创新基金会; 加拿大自然科学与工程研究理事会;
关键词：
Solid-state NMR; DFT; Hydrogen bonding; Magic angle spinning; MAS; Quadrupolar coupling; QCC; QUADRUPOLE COUPLING-CONSTANTS; NUCLEAR-MAGNETIC-RESONANCE; HIGH-RESOLUTION; STATE NMR; AB-INITIO; SHIFT; SPECTROSCOPY; PEPTIDES; DENSITY; ACID;
D O I：
10.1016/j.ssnmr.2012.07.002
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：
Deuterium magic angles pinning (MAS) NMR spectroscopy and quantum chemical calculations are used to investigate organic solids in which inequivalent hydrogen bonds are present. The use of H-2 MAS allows one to measure the chemical shift, delta, quadrupolar coupling constant, C-Q, and asymmetry in the quadrupolar interaction, eta(Q), for each type of hydrogen bond present in the system. Quantum chemical calculations of the magnetic shielding (sigma, which can be related to delta) and the electric field gradient (EFG, which can be related to C-Q) are compared to the experimental results and are discussed with respect to the relative strengths of the hydrogen bonds within each system. (C) 2012 Elsevier Inc. All rights reserved.
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页码：10 / 18
页数：9
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