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Crystal Field Theory - Octahedral Complexes

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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

Metal-Ligand Bonds

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...

Valence Bond Theory

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...

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Development and Functionalization of Electrolyte-Gated Graphene Field-Effect Transistor for Biomarker Detection

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Catechol sensor based on pristine and transition metal embedded holey graphyne: a first-principles density functional

Seetha Lakshmy¹, Ajit Kundu², Nandakumar Kalarikkal^1,3,4

¹International and Inter University Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kottayam, Kerala 686 560, India. nkkalarikkal@mgu.ac.in.

Journal of Materials Chemistry. B

|July 15, 2022

Summary

This study explores using transition metal-doped 2D holey graphyne (hGY) for sensitive catechol (Cc) detection. Scandium-doped hGY shows strong binding and charge transfer, making it ideal for biosensor development.

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Published on: April 12, 2019

Area of Science:

Materials Science
Nanotechnology
Computational Chemistry

Background:

Developing sensitive biosensors for environmental biomolecules is crucial.
Pristine 2D holey graphyne (hGY) shows weak interaction with catechol (Cc), limiting its sensing capabilities.

Purpose of the Study:

To investigate the adsorption of catechol on pristine and transition metal (TM)-embedded hGY.
To identify an effective TM-doping strategy for enhancing hGY-based biosensor sensitivity.

Main Methods:

First-principles density functional theory (DFT) calculations.
Adsorption energy and charge transfer analysis.
Ab initio molecular dynamics (AIMD) simulations for structural stability.

Main Results:

Scandium (Sc) exhibits strong binding energy (-4.09 eV) and significant charge transfer (1.89e) with hGY.
Catechol adsorption on Sc-embedded hGY shows a binding energy of -3.22 eV and charge transfer of 0.9e.
AIMD simulations confirm the structural stability of the Sc-hGY system at room temperature.

Conclusions:

Scandium-embedded hGY demonstrates high sensitivity and selectivity for catechol detection.
This theoretical work provides a foundation for designing practical 2D semiconducting nanolayer-based biosensors.