کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418452 | 1506996 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Absolute pKa determination for N-phenylbenzohydroxamic acid derivatives
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Absolute pKa determination for N-phenylbenzohydroxamic acid derivatives Absolute pKa determination for N-phenylbenzohydroxamic acid derivatives](/preview/png/5418452.png)
چکیده انگلیسی
Ab initio calculations on isomers of N-phenylbenzohydroxamic acid derivatives and their deprotonation process have been performed. Gas phase geometries were optimised using complete basis set method, CBS-QB3 as implemented in gaussian 98 suite. It was observed that in the gas phase, the Z-isomer of the molecule and the E-isomer of the anion are stable. Acid dissociation constants obtained using CBS-QB3 gas phase energies and HF/6â31+G(d)/CPCM hydration energies closely agree with the experimental values determined in 50% ethanol in water or 50% methanol in water media, provided that the most stable isomer for the molecule and the anion in water is taken as the Z-isomer. The following pKa values were obtained for the compounds listed in the order (experimental-ethanol; experimental-methanol; theoretical); N-phenylbenzohydroxamic acid-[9.81,9.81,10.13]; N-(o-chloro)phenylbenzohydroxamic acid-[9.64,9.61,10.34]; N-(o-bromo)phenylbenzohydroxamic acid-[9.72,9.66,9.94] and N-(o-methoxy)phenylbenzohydroxamic acid-[9.97, 9.97, 9.59].
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 761, Issues 1â3, 17 March 2006, Pages 21-26
Journal: Journal of Molecular Structure: THEOCHEM - Volume 761, Issues 1â3, 17 March 2006, Pages 21-26
نویسندگان
R. Senthilnithy, H.D. Gunawardhana, M.D.P. De Costa, D.P. Dissanayake,