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

✍ Scribed by Tales L. C. Martins; Teodorico C. Ramalho; José D. Figueroa-Villar; Alex F.C. Flores; Cláudio M. P. Pereira

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
130 KB
Volume
41
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Experimental and theoretical ^15^N and ^13^C 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 ^15^N chemical shifts for the guanylhydrazones are compared with the calculated shifts. Copyright © 2003 John Wiley & Sons, Ltd.

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