کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376759 | 1504332 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Determination of gas-phase nucleophilicities and electrophilicities using Bâ¯HX bond critical point properties of AIM analysis
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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: Determination of gas-phase nucleophilicities and electrophilicities using Bâ¯HX bond critical point properties of AIM analysis Determination of gas-phase nucleophilicities and electrophilicities using Bâ¯HX bond critical point properties of AIM analysis](/preview/png/5376759.png)
چکیده انگلیسی
The values of nucleophilicity and electrophilicity have been established in gas phase for some nucleophiles (B = CH3CN, CO, H2O, H2S, HCN, N2, NH3, PH3) and electrophiles (HX = HF, HCl, HBr, HCN HCF3) from properties of bond critical points of atoms in molecules (AIM) analysis. On the basis of the meaningful relationship, the recent method has been applied to electron density (Ï), Laplacian of electron density (âÏ2), and electronic kinetic energy density (G), of Bâ¯HX bond critical point. AIM analysis has been performed on the obtained wave functions at MP2/6-311++G(d,p) level of theory. The correlation between averaged calculated values of nucleophilicity (or electrophilicity), using different properties of Bâ¯HX bond critical points, and complexation energies (ÎEcomp) is satisfactory. The best correlation coefficient between nucleophilicity and ÎEcomp is related to Ï values of bond critical points. But, the best correlation coefficient between electrophilicity and ÎEcomp is allied to âÏ2 and G values of bond critical points.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 327, Issues 2â3, 11 September 2006, Pages 368-372
Journal: Chemical Physics - Volume 327, Issues 2â3, 11 September 2006, Pages 368-372
نویسندگان
Ali Ebrahimi, Hosein Roohi, Mostafa Habibi, Mehdi Hasannejad,