کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375852 | 1504305 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of structure and electronic properties of cyano-substituted pyrroles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of structure and electronic properties of cyano-substituted pyrroles Theoretical study of structure and electronic properties of cyano-substituted pyrroles](/preview/png/5375852.png)
چکیده انگلیسی
DFT and ab initio MP2 calculations of optimal geometries, dipole moments, polarizabilities, excitation energies and enthalpies of hydrogen or proton transfer from N-H group for cyano derivatives of pyrrole are presented. CN groups in α and β positions have distinct effects on electron spectra absorption bands. CN in α position causes larger bathochromic shift in comparison to β position. N-H bond dissociation enthalpies (BDE) of substituted pyrroles are higher by 7 kJ molâ1 than pyrrole BDE. Number and position of CN groups do not affect BDEs. Proton affinities of pyrrolyl anions and enthalpies of electron transfer from these anions are proportional to the number of CN groups in molecule. Each CN group causes decrease in proton affinity by 72 kJ molâ1 and 73 kJ molâ1 rise in electron transfer enthalpy. For several studied pyrroles, BDEs, proton affinities and electron transfer enthalpies in water and benzene were computed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 353, Issues 1â3, 3 November 2008, Pages 177-184
Journal: Chemical Physics - Volume 353, Issues 1â3, 3 November 2008, Pages 177-184
نویسندگان
Ján RimarÄÃk, VladimÃr LukeÅ¡, Erik Klein, Markus Griesser, Anne-Marie Kelterer,