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Formation of Complex Ions03:45

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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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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,...
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pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645.

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Related Experiment Video

Updated: Jan 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Simulation of Primary Charge Separation Mechanisms in an LH1-RC Complex.

Sayan Maity1,2, Ulrich Kleinekathöfer2

  • 1Department of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, U.K.

JACS Au
|November 28, 2025
PubMed
Summary
This summary is machine-generated.

Charge separation in bacterial photosynthesis begins at the P/B bacteriochlorophyll pair, not the special pair, challenging existing models. The protein environment is crucial for this process in the light-harvesting complex II (LH2) and reaction center (RC).

Keywords:
MDQM/MMTD-DFT/Bcharge separationphotosynthesispurple bacteriareaction centers

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Area of Science:

  • Photosynthesis research
  • Bacterial energy conversion
  • Biophysics

Background:

  • Purple bacteria utilize light-harvesting complex II (LH2) and reaction centers (RC) for solar energy capture and ATP synthesis.
  • Excitation transfer in LH2 is understood, but the charge separation mechanism in the RC is unclear.
  • Traditional models often focus on the 'special pair' (P) as the origin of charge separation.

Purpose of the Study:

  • To elucidate the atomistic mechanism of charge separation in the RC of *Thermochromatium tepidum*.
  • To analyze the excitation funnel within the LH1 ring and its role in facilitating charge separation.
  • To challenge existing models by investigating the complete LH1-RC complex.

Main Methods:

  • Classical molecular dynamics (MD)
  • Ab initio quantum mechanics/molecular mechanics (QM/MM) MD
  • Time-dependent density functional theory (TD-DFT)

Main Results:

  • Charge separation originates from the P/B bacteriochlorophyll pair on the active branch, not the special pair (P).
  • The protein environment plays a critical role in directing charge separation.
  • A competing charge-transfer state on the inactive branch is inefficient due to inconsistent directionality.

Conclusions:

  • This study provides the first comprehensive analysis of an entire LH1-RC complex.
  • Findings challenge traditional models of bacterial photosynthesis.
  • The protein scaffold is highlighted as a crucial factor for efficient charge separation.