Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 102: Issue 1
Mass spectra of gliclazide drug at various ion sources temperature
Its thermal behavior and molecular orbital calculations
Authors:
M. Zayed Chemistry Department, Faculty of Science Cairo University, Giza, A.R. Egypt

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F. Nour El-Dien Chemistry Department, Faculty of Science Cairo University, Giza, A.R. Egypt

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M. Hawash Nuclear Physics Department, N.R.C. Atomic Energy Authority, Cairo, 13759 A.R. Egypt

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M. Fahmey Nuclear Physics Department, N.R.C. Atomic Energy Authority, Cairo, 13759 A.R. Egypt

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Pages:
305–312
Online Publication Date:
20 Mar 2010
Publication Date:
01 Oct 2010
Article Category:
Research Article
DOI:
https://doi.org/10.1007/s10973-010-0734-8
Keywords:
Gliclazide drug; Mass spectrometry; Thermal analyses; MO calculation; Thermal energy
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Abstract  

Gliclazide (GL, C15H21N3O3S) drug is used as non-insulin-dependant diabetes mellitus. The drug was investigated using thermal analysis (TA) measurements (TG/DTG) and electron impact mass spectral (EI–MS) fragmentation at 70 eV techniques. The mass spectra of GL at different values of ion source temperatures (400, 416, 425, and 440 K) are recorded and investigated. Semiempirical MO calculation, using PM3 procedure, has been carried out on neutral molecule and positively charged species. These calculations included bond length, bond order, bond strain, partial charge distribution, ionization energy, and heats of formation (ΔHf). PM3 procedure provides a basis for fine distinction among sites of initial bond cleavage, which is crucial to the rationalization of subsequent fragmentation of the molecule. The primary fragmentation pathway in both TA and MS (at different values of ion source temperature) is initiated by S–N bond rupture. TA and DTG show one main weight loss at 250.38 °C and four peaks at 271.6, 360.99, 427.93 and 479.17 °C in DTA, which may be attributed to various fragments. Also, the rate constant (K′) of thermal degradation has been tested isothermally at 210 and 600 °C. The calculated rate values are 9.6 × 10−3 and 0.33 × 10−3 s−1, respectively, and discussed. In MS, the effect of ion source temperature on mass spectral fragmentation processes is discussed on the basis of energy considerations using quasi equilibrium theory.

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Cover Journal of Thermal Analysis and Calorimetry
Journal of Thermal Analysis and Calorimetry
Print ISSN:
1388-6150
Online ISSN:
1572-8943

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Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation		 1969
Volumes
per Year		 1
Issues
per Year		 24
Founder Akadémiai Kiadó
Founder's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher		 Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)

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