NMR measurements coupled with quantum mechanical …核磁共振测量与量子力学.pptVIP

nitrotoluidines 5-methyl-2-nitroaniline Chemical shifts C1 144.8 C2 130.0 C3 125.7 C4 118.5 C5 147.2 C6 118.2 proton coupled 13C spectra other donor/acceptors practical issues Students work in pairs and need to find time outside of the regularly scheduled lab period to collect spectra not all compounds dissolve well in CDCl3 – other solvents are sometimes used (acetone, acetonitrile, DMSO) or else heating to get dilute solutions. practical issues access to Gaussian 09 is made possible through a linux server running apache. http://webMO.net Conclusions Molecular orbital calculations a