کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417395 | 1506929 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical aspects on water soluble [RuClCp(PPh3)2], [RuClCp(PTA)(PPh3)], [RuClCp(PTA)2], [RuClCp(mPTA)(PPh3)]+ and [RuClCp(mPTA)2]2+ (PTAÂ =Â 1,3,5-triaza-7-phosphaadamantane; mPTAÂ =Â N-methyl-1,3,5-triaza-7-phosphaadamantane)
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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 aspects on water soluble [RuClCp(PPh3)2], [RuClCp(PTA)(PPh3)], [RuClCp(PTA)2], [RuClCp(mPTA)(PPh3)]+ and [RuClCp(mPTA)2]2+ (PTAÂ =Â 1,3,5-triaza-7-phosphaadamantane; mPTAÂ =Â N-methyl-1,3,5-triaza-7-phosphaadamantane) Theoretical aspects on water soluble [RuClCp(PPh3)2], [RuClCp(PTA)(PPh3)], [RuClCp(PTA)2], [RuClCp(mPTA)(PPh3)]+ and [RuClCp(mPTA)2]2+ (PTAÂ =Â 1,3,5-triaza-7-phosphaadamantane; mPTAÂ =Â N-methyl-1,3,5-triaza-7-phosphaadamantane)](/preview/png/5417395.png)
چکیده انگلیسی
Resulting complexes by substitution of PPh3 in [RuClCp(PPh3)2] by water soluble PTA and mPTA ligand has been investigated. Molecular and electronic structures of complexes [RuClCp(PPh3)2] (1), [RuClCp(PTA)(PPh3)] (2), [RuClCp(PTA)2] (3), [RuClCp(mPTA)(PPh3)]+ (4) and [RuClCp(mPTA)2]2+ (5) and the ligands PPh3, PTA and mPTA (PTAÂ =Â 1,3,5-triaza-7-phosphaadamantane; mPTAÂ =Â N-methyl-1,3,5-triaza-7-phosphaadamantane) have been investigated using molecular mechanics and density functional theory methods. Natural bond orbital analysis shows that the Ru is linked to the PPh3 and PTA by a 2-center bond with main participation of metal d functions and p functions of the phosphorus atoms. A combined density functional theory/continuum electrostatics approach has been used to estimate the ÎG values of the substitution reactions in gas-phase. The effect on ÎG values of the bulk acetone medium was calculated by inclusion of the polarizable continuum model (PCM). The harmonic vibrational frequencies were calculated by using methods of density functional theory and compared with the experimental values.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 59-63
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 59-63
نویسندگان
Beatriz Gonzalez, Pablo Lorenzo-Luis, Antonio Romerosa, Manuel Serrano-Ruiz, Pedro Gili,