CARBON-13 NMR OR SOLID STATE HYDROCARBONS AND RELATED SUBSTANCES-FINAL REPORT

Grant, David M.

关键词: ACCURACY;    CARBON 13;    CHEMICAL SHIFT;    CHEMISTRY;    DIFFRACTION;    DIFFRACTION METHODS;    ELECTRONS;    EXPLOSIVES;    HYDROCARBONS;    MIXTURES;    MOLECULAR STRUCTURE NMR;   

DOI  :  10.2172/946427
RP-ID  :  DOE/ER/15536-1
PID  :  OSTI ID: 946427
Others  :  Other: 55800226
Others  :  TRN: US201003%%687

学科分类：化学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

CARBON-13 NMR OR SOLID STATE HYDROCARBONS AND RELATED SUBSTANCES-FINAL REPORT Abstract: During recent years we have been engaged in SSNMR (Solid State NMR) structural studies of unusual tetracyanoethylene compounds with unusually long bonds between four carbons centered on two electrons. The chemical shift tensors reflect these unusual atomic arrangements. Quantum chemistry predicts the strange tensor shifts. The three dimensional molecular structure may be determined in this manner. Despite significant advances in structural determination from powder diffraction data, NMR shift tensors argument the structural accuracy and also suggest initial trial structures. Mixtures of polymorphs are difficult to analyze with diffraction methods whereas the SSNMR methods are able to characterize such mixtures in one another’s presence. Spectroscopic developments in our laboratory include SSNMR INADEQUATE and FIREMAT methods. We have used these methods to study the 13C and 15N NMR explosive CL-20.