کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
215809 | 1426255 | 2013 | 12 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study](/preview/png/215809.png)
The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted/derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels.
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► High-level computations.
► Enthalpies of formation at 298.15 K for >70 substituted furans.
► S, CP and H–Ho from 298.15 to 2000 K.
Journal: The Journal of Chemical Thermodynamics - Volume 58, March 2013, Pages 117–128