کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417120 | 1506912 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Good correlation between the calculated gas-phase first proton macroaffinities of some triazacycloalkanes ([X]aneN3, XÂ =Â 9-12) with their protonation constants in solution
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A theoretical study on first protonation step of a series of triazacycloalkanes with general formula {([X]aneN3, XÂ =Â 9-12)} (XÂ =Â 9, L222; XÂ =Â 10, L223; XÂ =Â 11, L233; XÂ =Â 12, L333) is reported. The geometry of all ligands and their monoprotonated forms were fully optimized at both the Hartree-Fock and DFT (B3LYP) levels of theory using 6-31+Gâ basis set. Then the first proton macroaffinities were calculated from the proton microaffinities according to defined equations. It is shown that there are good correlations between the calculated gas-phase first proton macroaffinities of these ligands with their protonation constants in solution.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 88-91
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 88-91
نویسندگان
Sadegh Salehzadeh, Amir Shooshtari, Mehdi Bayat,