کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418692 | 1506969 | 2007 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of C-Hâ¯M interactions in organometallic complexes: A natural bond orbital (NBO) study
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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 investigation of C-Hâ¯M interactions in organometallic complexes: A natural bond orbital (NBO) study Theoretical investigation of C-Hâ¯M interactions in organometallic complexes: A natural bond orbital (NBO) study](/preview/png/5418692.png)
چکیده انگلیسی
The nature of C-Hâ¯M agostic interactions in model metal complexes [M2+(CH2CH3)(PH3)nCl] (where M = Sc, Ti, V, Ti, Cr, Mn, Fe, Co, Ni, Cu, Zn; n = 1, 2, 3, 4) was studied with the natural bond orbital analysis (NBO) approach using density functional theory (DFT) optimized geometries at the B3LYP/6-31G(d,p) level of theory. The effect of nature of metal, coordination number, oxidation state and ligand field effects on the agostic interaction is examined. A set of 20 crystal structures of organometallic complexes taken from the Cambridge Structural Database (CSD) was studied computationally employing AIM theory and NBO analysis, and the applicability of these methods was critically accessed in demarcating the two types of interaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1â3, 25 May 2007, Pages 143-154
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1â3, 25 May 2007, Pages 143-154
نویسندگان
Tejender S. Thakur, Gautam R. Desiraju,