Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory

Volker Jonas; Walter Thiel

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Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory

机译：基于密度泛函理论的中性和离子型过渡金属羰基配合物的对称力场

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Symmetry force fields for neutral and ionic transition metal carbonyl complexes have been derived on the basis of gradient-corrected density functional calculations using effective core potential wave functions in conjunction with polarized triple-#zeta# basis sets. For the neutral carbonyls (M(CO)_6) (M = Cr, Mo, W), Fe(CO)_5, and Ni(CO)_4, the calculated data are compared to experimentally derived force fields. For three different series of transition metal carbonyl ions, trends in the force fields are discussed in terms of bonding models and electrostatic effects, emphasizing the variation of the calculated results with the total charge of the carbonyl complex. The limitations of the empirical Cotton-Kraihanzel approach are analyzed.

机译：基于梯度校正的密度泛函计算，使用有效的核电势波函数和极化的Triple-zeta＃基集，可以导出中性和离子过渡金属羰基配合物的对称力场。对于中性羰基（M（CO）_6）（M = Cr，Mo，W），Fe（CO）_5和Ni（CO）_4，将计算得出的数据与实验得出的力场进行比较。对于三种不同系列的过渡金属羰基离子，根据键合模型和静电效应讨论了力场的趋势，强调了计算结果随羰基配合物总电荷的变化。分析了经验性Cotton-Kraihanzel方法的局限性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第10期|共13页
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Volker Jonas; Walter Thiel;
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中图分类物理化学（理论化学）、化学物理学;
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1. Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory [J] . Volker Jonas, Walter Thiel The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第10期

机译：基于密度泛函理论的中性和离子型过渡金属羰基配合物的对称力场
2. Electric field gradients of transition metal complexes from density functional theory: Assessment of functionals, geometries and basis sets [J] . Bjornsson R., Bühl M. Dalton transactions: An international journal of inorganic chemistry . 2010,第22期

机译：基于密度泛函理论的过渡金属配合物的电场梯度：官能团，几何形状和基集的评估
3. Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a Mn~(III)/Mn~(IV) Model Compound [J] . Sebastian Sinnecker, Frank Neese, Louis Noodleman, Journal of the American Chemical Society . 2004,第8期

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4. Vibrational spectroscopy studies and density functional theory calculations on square-planar vinylidene, carbonyl and ethylene rhodium(I) complexes [C] . D. Moigno, J. Gil-Rubio, H. Werner, International Conference on Raman Spectroscopy . 2000

机译：方形平面亚乙烯基，羰基和乙烯铑（I）配合物上的振动光谱研究和密度泛函理论计算
5. Density functional theory for the investigation of transition metal complexes: Structure, binding, and spectroscopy of metal-siderophores and the catalase-peroxidase enzyme. [D] . Kruft, Bonnie I. 2015

机译：用于研究过渡金属配合物的密度泛函理论：金属-铁载体和过氧化氢酶-过氧化物酶的结构，结合和光谱。
6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

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7. Symmetry force fields for neutral and ionic transition metal carbonyl complexes from density functional theory [O] . Jonas Volker, Thiel Walter 1999

机译：基于密度泛函理论的中性和离子型过渡金属羰基配合物的对称力场
8. SPECTROSCOPY OF TRANSITION METAL SPECIES IN RARE GAS MATRICES I. Vanadium metal II. Sulfides III. Carbonyl complexes IV. Dinitrogen complexes V. Homonuclear diatomic compounds [R] . Thomas Carroll DeVore 1975

机译：稀有气体中过渡金属物种的光谱I.钒金属II。硫化物III。羰基配合物IV。 Dinitrogen复合物V. Homonuclear双原子化合物

Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory

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