| A Density Functional Study on the Geometries of Compounds Fe(HCN)_n~+ (n = 1～6) |
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| 引用本文： | HU Jian-Minga,b LI Yia LI Jun-Qiana② ZHANG Yong-Fana CHEN Wen-Kaia a.A Density Functional Study on the Geometries of Compounds Fe(HCN)_n~+ (n = 1～6)[J].结构化学,2004(12). |
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| 作者姓名： | HU Jian-Minga b LI Yia LI Jun-Qiana② ZHANG Yong-Fana CHEN Wen-Kaia a |
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| 作者单位： | HU Jian-Minga，b LI Yia LI Jun-Qiana② ZHANG Yong-Fana CHEN Wen-Kaia a(College of Chemistry and Chemical Engineering，Fuzhou University，State Key Laboratory of Structural Chemistry，Fuzhou 350002，China) b(Scientific and Technical Section，Command Academy of Fuzhou，The Chinese People’s Police Army，Fuzhou 350002，China) |
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| 基金项目： | This research was supported by the National Natural Science Foundation of China (20273013，20303002)，the Key Foundation of Fujian Province (K02012)，the Foundation of State Key Laboratory of Structural Chemistry (020051) and of Fuzhou University |
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| 摘 要： | 1 INTRODUCTION The solvation of metal ion by different types ofsolvents is of great interest for a wide variety of app-lications1]. In the experimental and theoretical inve-stigations, most of such studies are focused on ion-ligand systems complexed by…
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A Density Functional Study on the Geometries of Compounds Fe(HCN)_n~+ (n = 1～6) |
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| Abstract: | The possible geometries of Fe(HCN)n (n = 1~6) compounds were studied by using + DFT/UB3LYP/6-31G(2df) method. The structure and ground state of each fragmental ion are C∞v (4Σ+ or Σ ), D∞h (4Σg ), D3 (4A1 ), C2 or Td or C3v (4A1), and D3 (4A1 ) or C4 ( A1 ) sequentially 6 + + ′ ′ ′ 2 ′ h v h v with n = 1～5. For the compound Fe(HCN)6 , the possible geometry was not obtained. The + sequential incremental interaction energy (–?(?E)), dissociation energy (?D0), enthalpy (–?(?H)) and Gibbs free energy (–?(?G)), and frequencies for HCN-Fe(HCN)n + -1 were also calculated, and the results are all in good agreement with the experiments. The bond length of Fe–N is lengthened with the increase of cluster size, and the strength of Fe+–N coordination bond varies nonmon- tonically as increasing the number of ligands. The Fe+–N bond of Fe(HCN)2 is the strongest in all + compounds. |
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| Keywords: | Fe(HCN)n (n = 1~6) compounds density functional theory natural bond orbital |
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