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Studies on the syntheses of azole derivatives—V: The mass spectra of 1,2,4-triazoles and oxadiazoles (studies on the syntheses of heterocyclic compounds—CCCLXXIV)

✍ Scribed by Tetsuji Kametani; Shoji Hirata; Shiroshi Shibuya; Masahisa Shio


Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
271 KB
Volume
5
Category
Article
ISSN
1076-5174

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✦ Synopsis


Abstract

The electron‐impact induced fragmentation of twenty 3‐alkyl‐1‐phenyl‐Δ^2^‐1,2,4‐triazolin‐5‐ones, three 1‐phenyl‐1,2,4‐triazolin‐3,5‐diones and ten 2‐alkyl‐4‐phenyloxadiazolin‐5‐ones has been studied by conventional mass spectrometry. The major cleavages take place in the 1‐phenyl‐Δ^2^‐1,2,4‐triazolin‐5‐one nucleus, producing three major fragment ions. 4‐Phenyloxadiazolin‐5‐ones exhibit a similar fragmentation pattern to 1‐phenyl‐Δ^2^‐1,2,4‐triazolin‐5‐ones. Furthermore, several additional fragmentation processes are observed in the case of specific 1,2,4‐triasolines.


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## Abstract The derivatives of 2,5‐dipicryl‐1,3,4‐oxadiazole (DPO) were optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G^\*^ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the cal