NDLI: Thermal and mass spectral characterization of novel azo dyes of p-acetoamidophenol in comparison with Hammett substituent effects and molecular orbital calculations

Content Provider	Springer Nature Link
Author	Zayed, M. A. Mohamed, Gehad G. Fahmey, M. A.
Copyright Year	2011
Abstract	Four novel azo compounds were synthesized: o-phenylazo-(C$_{14}$H$_{13}$N$_{3}$O$_{2}$) (I), p-bromo-o-phenylazo-(C$_{14}$H$_{13}$BrN$_{3}$O$_{2}$) (II), p-methoxy-o-phenylazo-(C$_{15}$H$_{16}$N$_{3}$O$_{3}$) (III), and p-nitro-o-phenylazo-p-acetamidophenol (C$_{14}$H$_{13}$N$_{4}$O$_{4}$) (IV). These compounds were carefully investigated using elemental analyses, IR, and thermal analyses (TA) in comparison with electron ionization (EI) mass spectral (MS) fragmentation at 70 eV. Semi-empirical MO calculation, PM3 procedure, has been carried out on the four azo dyes (I–IV), both as neutral molecules and the corresponding positively charged molecular ions. These included molecular geometries (bond length, bond order, and charge distribution, heats of formation, and ionization energies). The mass spectral fragmentation pathways and thermal decomposition mechanisms were reported and interpreted on the basis of molecular orbital (MO) calculations. They are found to be highly correlated to each other. Also, the Hammett’s effects of p-methoxy, p-bromo, and p-nitro-substituents of phenyl azo groups on the thermal stability of these dyes (I–IV) are studied by experimental (TA and MS) in comparison with MO calculations, and the data obtained are discussed. This research aimed chiefly to throw more light on the structures of the four prepared azo derivatives of acetoamidophenol (p-cetamol). The data refering to the thermal stability of these dyes can be used in industry for effective dyeing purposes under different thermal conditions.
Starting Page	763
Ending Page	776
Page Count	14
File Format	PDF
ISSN	13886150
Journal	Journal of thermal analysis
Volume Number	107
Issue Number	2
e-ISSN	15728943
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-04-11
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Acetamidophenol azodyes Hammett effect FT-IR Mass spectrometry Thermal analyses MO-calculations Measurement Science and Instrumentation Polymer Sciences Inorganic Chemistry Physical Chemistry Analytical Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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