Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond

Combined DFT with NBO and QTAIM studies

Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH3OH)n(n

✍ Zhengguo Huang; Lei Yu; Yumei Dai 📂 Article 📅 2010 🏛 Springer 🌐 English ⚖ 329 KB

Study of conformations and hydrogen bond

Study of conformations and hydrogen bonds in the configurational isomers of pyrrole-2-carbaldehyde oxime by 1H, 13C and 15N NMR spectroscopy combined with MP2 and DFT calculations and NBO analysis

✍ Andrei V. Afonin; Igor A. Ushakov; Dmitry V. Pavlov; Andrei V. Ivanov; Al'bina I 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB 👁 1 views

## Abstract The ^1^H, ^13^C and ^15^N NMR studies have shown that the __E__ and __Z__ isomers of pyrrole‐2‐carbaldehyde oxime adopt preferable conformation with the __syn__ orientation of the oxime group with respect to the pyrrole ring. The __syn__ conformation of __E__ and __Z__ isomers of pyrrol