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13C and 15N NMR study of substituted 1,2,4-triazines

✍ Scribed by Erkki Kolehmainen; David Šaman; Alois Pískala; Milena Masojídková

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
315 KB
Volume
33
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

^13^C and ^15^N NMR spectra of eight substituted 1,2,4‐triazines were measured and assigned. The assignments of the ^13^C NMR spectra were based on the substituent chemical shifts and ^n^J(C,H) coupling constants. ^15^N NMR chemical shifts generally showing well separated ranges were assigned by the proton coupled ^15^N NMR spectra. ^15^N NMR chemical shifts of N‐4 in 3‐ and 5‐methoxy or ‐thiomethyl‐substituted 1,2,4‐triazines were found to be related significantly (confidence level >99%) with the π‐charge at N‐4 calculated by a semi‐empirical molecular orbital (AM1) procedure. For the ^15^N NMR chemical shifts of N‐1 and N‐2, no reliable correlations with the molecular electronic properties such as AM1 π‐charges and ionization potentials (—E~HOMO~) were found.

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