Direct spectroscopic evidence of hyperconjugation unveils the conformational landscape of hydrazides.
作者： Eric Gloaguen , Valérie Brenner , Mohammad Alauddin , Benjamin Tardivel , Michel Mons
关键词: Quantum chemistry 、 Spectroscopy 、 Photochemistry 、 Characterization (materials science) 、 Hydrazide 、 Hyperconjugation 、 Nitrogen atom 、 Infrared spectroscopy 、 Chemistry 、 Computational chemistry 、 Conformational isomerism
摘要: The stereochemistry of hydrazides makes them especially interesting as building blocks for molecular design. An exhaustive conformational analysis three model was conducted in a conformer-selective approach by using combination high-level quantum chemistry calculations and vibrational spectroscopy the gas phase solution. NH stretch frequency found to be highly sensitive hyperconjugation, thus making it an efficient probe conformation neighboring nitrogen atom. This property greatly assisted identification isomers observed experimentally conformer pool. A rationalization hydrazide landscape is proposed, therefore paving way better characterization secondary structures larger systems.
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