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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Structural Isomerism02:34

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...
Formation of Complex Ions03:45

Formation of Complex Ions

A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...

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Related Experiment Video

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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The structural and bonding evolution in cysteine-gold cluster complexes.

Yaxue Zhao1, Feng Zhou, Huchen Zhou

  • 1School of Pharmacy, Shanghai Jiao Tong University, 800 Dong Chuan Road, Shanghai, 200240, China.

Physical Chemistry Chemical Physics : PCCP
|December 19, 2012
PubMed
Summary
This summary is machine-generated.

This study reveals distinct bonding in cysteine-gold complexes. Thiolate complexes show charge transfer and evolving S-Au bonds, while thiol complexes feature donor-acceptor interactions, with Au(4)·Cys(SH) exhibiting the strongest bond.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Gold clusters are crucial in catalysis and nanotechnology.
  • Cysteine interactions with gold are vital for biomaterials and sensors.
  • Understanding the nuances of gold-cysteine bonding is key to designing advanced applications.

Purpose of the Study:

  • To investigate and compare the bonding characteristics of cysteine-gold cluster complexes in thiolate and thiol forms.
  • To elucidate the nature of sulfur-gold (S-Au) bonds, including covalent and donor-acceptor interactions.
  • To correlate bonding strength with structural and electronic properties of the complexes.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Hybrid basis sets, including 6-31G(d,p) and Lanl2DZ, were utilized for accurate modeling.
  • Analysis focused on charge transfer, bond order, bond length, and interaction types.

Main Results:

  • Thiolate (Au(n)·Cys(S)) complexes exhibit charge transfer from gold to sulfur, with S-Au bonds increasing from one to two for n > 3.
  • The Au(1)·Cys(S) bond is primarily covalent, while other thiolates show a mix of covalent and donor-acceptor interactions.
  • Thiol (Au(n)·Cys(SH)) complexes display dominant donor-acceptor interactions, with Au(4)·Cys(SH) showing the strongest bonding due to enhanced 6s orbital contribution.

Conclusions:

  • Cysteine-gold bonding differs significantly between thiolate and thiol forms.
  • Bonding strength correlates positively with S-Au overlap-weighted bond order and negatively with S-Au bond length.
  • DFT provides valuable insights into the complex bonding mechanisms at the gold-cysteine interface.