کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417113 | 1506912 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density Functional Theory studies on interactions of phosphoryl ligands with the Ca2+ cation: Affinity and associated parameters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
DFT (B3LYP/6-31G(d)) and semi-empirical (PM6) calculations of Ca2+ affinities on a set of substituted phosphoryl ligands were performed with complete geometry optimization. Two types of ligands were calculated: a set of trivalent [OP(R)] and a set of pentavalent [OP(R)3] ones (RÂ =Â H, F, Cl, Br, OH, OCH3, CH3, CN, NH2 and NO2), with R either directly bound to the phosphorus atom or to the para position of a phenyl ring. The affinity of the Ca2+ cation for the ligands was quantified in terms of interaction energy. Additionally, geometric and electronic parameters were correlated with the intensity of that interaction. Our results show that the electronic nature of the substituent mainly affects the interaction energy. Donor groups are associated with more negative interaction energies, while acceptor groups are associated with less negative interaction energies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 46-51
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 46-51
نویسندگان
Leonardo Moreira da Costa, José Walkimar de M. Carneiro, LÃlian Weitzel Coelho Paes, Gilberto Alves Romeiro,