Conformational insights and vibrational study of a promising anticancer agent: the role of the ligand in Pd(II)-amine complexes

Fiuza Sonia M.; Amado Ana M.; Parker Stewart F.; Marques Maria Paula M.; Batista de Carvalho Luis A. E.

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Conformational insights and vibrational study of a promising anticancer agent: the role of the ligand in Pd(II)-amine complexes

机译：构象见解和有希望的抗癌药的振动研究：配体在Pd（II）-胺复合物中的作用

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A conformational and vibrational analysis of an antiproliferative spermine-based dinuclear Pd(II) complex (Pd-2-Spm) is reported. Density functional theory coupled to all-electron basis sets was used to perform quantum mechanical calculations aimed at determining the strategy best suited for accurately representing this molecule and achieving an optimal accordance with the experimental data. The structural parameters and the vibrational frequencies predicted by the calculations are compared with the corresponding experimental data. The results support a relationship between the strength of the metal-ligand bonds and the antitumor activity of the compound.

机译：构象和振动分析的抗增殖的基于精胺的双核Pd（II）配合物（Pd-2-Spm）。结合全电子基集的密度泛函理论用于执行量子力学计算，旨在确定最适合准确表示该分子并根据实验数据获得最佳结果的策略。将计算得出的结构参数和振动频率与相应的实验数据进行比较。结果支持金属-配体键的强度与化合物的抗肿瘤活性之间的关系。

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《New Journal of Chemistry》 |2015年第8期|共10页
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Fiuza Sonia M.; Amado Ana M.; Parker Stewart F.; Marques Maria Paula M.; Batista de Carvalho Luis A. E.;
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1. Conformational insights and vibrational study of a promising anticancer agent: the role of the ligand in Pd(II)-amine complexes [J] . Fiuza Sonia M., Amado Ana M., Parker Stewart F., New Journal of Chemistry . 2015,第8期

机译：构象见解和有希望的抗癌药的振动研究：配体在Pd（II）-胺复合物中的作用
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7. Conformational insights and vibrational study of a promising anticancer agent: the role of the Ligand in Pd(II)-Amine complexes [O] . Fiuza SM, Amado AM, Parker SF, 2015

机译：构象见解和有希望的抗癌药的振动研究：配体在Pd（II）-胺复合物中的作用

Conformational insights and vibrational study of a promising anticancer agent: the role of the ligand in Pd(II)-amine complexes

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