Theoretical and experimental comparative study of a derivative from 2-pyridinecarboxaldehyde which exhibits configurational dynamics
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- 作者：Mó ; nica A. Gordilloa ; Mó ; nica Soto-Monsalveb ; Gustavo Gutié ; rrezc ; Richard F. D'vriesd ; Manuel N. Chaura ; manuel.chaur@correounivalle.edu.co" class="auth_mail" title="E-mail the corresponding author
- 关键词：Acylhydrazone ; Photoisomerization ; NMR ; DFT ; HF ; X-ray crystal diffraction
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 September 2016
- 年：2016
- 卷：1119
- 期：Complete
- 页码：286-295
- 全文大小：2675 K
文摘
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It is presented a crystallographic structure that reveals the syn and anti conformers coexistence in solid state.
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By DFT methods molecular structure, vibrational properties, 13C and 1H NMR were calculated.
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The E/Z photoisomerization of the (E)-4-nitro-N′-(pyridine-2-ylmethylene)benzohydrazide was studied by 1H NMR.