Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline

Ibrahem Altarawneh, Khaled Altarawneh, Ala'a H. Al-Muhtaseb, Saleh Alrawadieh, Mohammednoor Altarawneh*

*المؤلف المقابل لهذا العمل

نتاج البحث: المساهمة في مجلةArticleمراجعة النظراء

13 اقتباسات (Scopus)


Thermochemical parameters, in terms of standard enthalpies of formation, standard entropies and Gibbs free energies of formation and heat capacities are calculated herein for all chlorinated isomers of aniline. Calculated values of standard enthalpies of formation are in agreement with the available experimental values. Calculated values of solvation energies indicate that the interaction of chlorinated aniline with water molecules decreases with the degree of chlorination. Trends in angles and barriers of inversion indicate that the pyramidalisation in chlorinated aniline decreases with the degree of chlorination. The most stable isomer in each homologue group is highlighted. Interaction of ortho chlorine atoms with the electron donating group of amine affords ortho-substituted isomers slight stability over other isomers.

اللغة الأصليةEnglish
الصفحات (من إلى)30-35
عدد الصفحات6
دوريةComputational and Theoretical Chemistry
مستوى الصوت985
المعرِّفات الرقمية للأشياء
حالة النشرPublished - أبريل 1 2012

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