Theoretical and experimental 13C and 15N NMR investigation of guanylhydrazones in solution

Abstract

Experimental and theoretical 15N and 13C NMR data for the three nitrobenzaldehyde guanylhydrazones are reported. The theoretical data were obtained using sequential molecular dynamics/quantum mechanics methodology for the calculation of flexible molecules in a condensed phase, followed by the use of the GIAO/DFT method with the 6-311G** basis set. The experimental 15N chemical shifts for the guanylhydrazones are compared with the calculated shifts. Copyright © 2003 John Wiley & Sons, Ltd.