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14N nuclear quadrupole coupling constants in imidazole

✍ Scribed by J. Koo; Y.-N. Hsieh


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
424 KB
Volume
9
Category
Article
ISSN
0009-2614

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✦ Synopsis


hIi E&C 5% nuclear quadrupoJ? resonances in imidazole were observed. U&g deuterafed samples, the EQR of the deuterium in P&-C bond and the first unamb~~ous ideu~ication of t.be quadrupole couplkg constants at a bi-coordinate N site were cbtaiaed.


πŸ“œ SIMILAR VOLUMES


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Using the technique of nuclear doible ;x?mnane wias&n mking by !ev& crossing, tie nuclear quadrupole r~SO~;ll;~ of 14N has been msnsurcd in L-histidine, D-L-histidine. L-histidinz hydrochloride monohydrate, sodium UDXZIE?~~ and urocmic acid at 77 K. The nuclear quadrupofe resonamz of both 14N and 2E

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## Abstract Density functional theory investigation of ^14^N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (__Ξ·__) of __Ξ²__‐HMX, single molecule model is found to be worse than cluster model. The calculated resu