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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...
Photochemical Electrocyclic Reactions: Stereochemistry01:26

Photochemical Electrocyclic Reactions: Stereochemistry

The absorption of UV–visible light by conjugated systems causes the promotion of an electron from the ground state to the excited state. Consequently, photochemical electrocyclic reactions proceed via the excited-state HOMO rather than the ground-state HOMO. Since the ground- and excited-state HOMOs have different symmetries, the stereochemical outcome of electrocyclic reactions depends on the mode of activation; i.e., thermal or photochemical.
Selection Rules: Photochemical Activation
π Molecular Orbitals of the Allyl Cation and Anion01:18

π Molecular Orbitals of the Allyl Cation and Anion

An allyl group is a three-carbon conjugated system where the sp³-hybridized allylic carbon is bonded to a CH=CH2 group via a single bond. Allyl anions can be obtained by treating propene with a strong base that can deprotonate methyl groups. Allyl cations are formed as intermediates during substitution reactions involving allylic halides. In both cases, the hybridization of the allylic carbon changes from sp3 to sp2, giving rise to a carbon chain with three sp2-hybridized carbons, each with an...
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the contributions...
Metal-Ligand Bonds02:51

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...
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...

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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

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Decoding structural rigidity and charge-transfer polarization in barbituric-acid-based donor-π-acceptor chromophores.

Keerthi Miryala1, Mihika Katdare1, Nilanjan Dey1

  • 1Department of Chemistry, Birla Institute of Technology and Science Pilani Hyderabad Telangana-500078 India nilanjan@hyderabad.bits-pilani.ac.in.

RSC Advances
|June 1, 2026
PubMed
Summary

Compound 2, a barbituric-acid-based chromophore, shows significant intramolecular charge transfer and favorable properties for dye-sensitized solar cells (DSSCs). Compound 1, however, has limited photovoltaic applicability due to minimal charge separation.

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Qualitative Identification of Carboxylic Acids, Boronic Acids, and Amines Using Cruciform Fluorophores
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Photovoltaics

Background:

  • Donor-π-acceptor chromophores are crucial for organic electronic devices.
  • Understanding excited-state properties is key to designing efficient photovoltaic materials.
  • Barbituric acid derivatives offer tunable electronic characteristics.

Purpose of the Study:

  • To investigate the structure-property relationships of two barbituric-acid-based chromophores.
  • To elucidate the excited-state electronic redistribution and photovoltaic relevance.
  • To assess their potential as dye sensitizers for dye-sensitized solar cells (DSSCs).

Main Methods:

  • Systematic investigation using Density Functional Theory (DFT) and time-dependent DFT.
  • Solvent-dependent polarizable continuum model (PCM) calculations.
  • Excited-state geometry optimizations, Mulliken charge analysis, electrostatic potential mapping, and frontier molecular orbital analysis.

Main Results:

  • Compound 1 exhibited locally excited (LE) character with minimal structural changes and weak solvent sensitivity.
  • Compound 2 displayed significant intramolecular charge transfer (ICT) with pronounced bond modulation and enhanced polarization in polar media.
  • Compound 2 showed favorable photovoltaic descriptors, including electron-injection driving force and light-harvesting efficiency, suitable for DSSCs.

Conclusions:

  • Compound 2 is a promising candidate for dye sensitizers in DSSCs due to its efficient charge transfer and absorption properties.
  • Compound 1's limited charge separation and electron-injection capability restrict its photovoltaic applications.
  • Computational methods effectively predict the performance of chromophores for solar cell applications.