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THERMOCHEMICAL AND THEORETICAL-STUDIES OF SOME BENZODIAZINES

Title
THERMOCHEMICAL AND THEORETICAL-STUDIES OF SOME BENZODIAZINES
Type
Article in International Scientific Journal
Year
1995
Authors
DASILVA, MAV
(Author)
FCUP
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MATOS, MAR
(Author)
FCUP
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MORAIS, VMF
(Author)
ICBAS
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Journal
Vol. 91
Pages: 1907-1910
ISSN: 0956-5000
Scientific classification
FOS: Natural sciences > Chemical sciences
Other information
Authenticus ID: P-001-GMK
Abstract (EN): The standard molar enthalpies of formation of quinoxaline, quinazoline and phthalazine at 298.15 K in the gaseous state have been determined from the standard molar enthalpies of combustion of the crystalline solids and the respective enthalpies of sublimation: quinoxaline, 240.3 +/- 3.3 kJ mol(-1); quinazoline, 243.1 +/- 2.7 kJ mol(-1); phthalazine, 329.9 +/- 3.3 kJ mol(-1). Ab initio full geometry optimizations at the 3-21G and 6-31G* levels were also performed for these molecules. MP2/RHF/3-21G/3-21G energies were calculated for all isomers, and used to estimate their isodesmic resonance energies.
Language: English
Type (Professor's evaluation): Scientific
No. of pages: 4
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