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Modeling of an efficient donor-π-acceptor-π organic solar cell: a first principle study of a hole–electron process by DFT and TD-DFT study
New renewable energy sources, like solar cells, demonstrated to have environmental difficulties, pricing efficiency and other problems. In this...
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Influence of Ionization and Spin Transitions on Electron Delocalization in the Molecules of Transition Metal Sandwich Complexes
AbstractA quantum-chemical study of the structures of symmetric 3d metal sandwich complexes with benzene and cyclopentadienyl ligands has been...
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A detail investigation of synergistic effects between the intramolecular hydrogen bond and π-electron delocalization in 3-hydroxy prop-2-en thial and its derivatives
In the present work, a detailed investigation of synergistic effects between the intramolecular hydrogen bond (IMHB) and π-electron delocalization...
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Principal Component Analysis of Localization-Delocalization Matrices
Principal Component Analysis (PCA) and one of its variants, Factor Analysis (FA), are dimensionality reduction statistical approaches that replace...
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The Physics of Electron Localization and Delocalization
In molecular chemistry, the terms localized/delocalized usually refer to electrons (atomic nuclei (exclusively protons) are rarely delocalized)....
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Delocalization suppresses nonradiative charge recombination in polymer solar cells
Suppressing nonradiative deactivation of charge transfer (CT) states is pivotal to realizing further improvements in the power conversion...
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The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations
The crystal and molecular structures of 3-( N -methylamino)-2-nitropyridine, 5-( N -methylamino)-2-nitropyridine and 2-( N -methylamino)-5-nitropyridine...
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The Quantum Theory of Atoms in Molecules and Electron Localization and Delocalization
The electron density (ρ) is a scalar field that determines the chemical, physical, and biological properties of macroscopic matter as we know it. An...
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Rupturing aromaticity by periphery overcrowding
The balance between strain relief and aromatic stabilization dictates the form and function of non-planar π-aromatics. Overcrowded systems are known...
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THEORETICAL STUDY OF PENTAVALENT HALOSILICONATES: STRUCTURE AND CHARGE DELOCALIZATION
AbstractThis study is performed to detect the pentavalent silicon center in the structure of pentavalent-halosiliconate R–O–Si(CH 3 ) 3 X – and...
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A Comprehensive Theoretical Study of Amide Resonance, Intramolecular Hydrogen Bonding, and π-Electron Delocalization in Diformyl and Dithioformyl Amine
AbstractIn the present work, a comprehensive theoretical study of diformyl (DFA) and dithioformylamine (DTFA) were performed by various theoretical...
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Effect of Symmetry State and Electron Delocalization on the Conformational and Structural Properties of S2X2 (S2F2/S2Cl2/S2Br2)
AbstractDisulfide dihalides with XYYX structures [S 2 F 2 ( 1 ), S 2 Cl 2 ( 2 ), S 2 Br 2 ( 3 )] have ground state skew (C 2 ) and transition state trans (C 2h ) and cis ...
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Carbon Defects Induced Delocalization of π Electrons Enables Efficient Charge Separation in Graphitic Carbon Nitride for Increased Photocatalytic H2 Generation
Carbon defects in graphitic carbon nitride (g-CN) can modulate the electronic structure for efficient separation of electron–hole pairs, and thereby...
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A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method
The furan oligomer with 1π-bridge to 5π-bridge has been appraised for optoelectronic properties, using Density Functional Theory and Time Dependent...
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The Connection between Pseudo-Jahn–Teller Effect and Electron Delocalization for Proving the Origin of Equilibrium Geometry of Nitrosyl Halides (Halides = Cl, Br, and I)
AbstractThe theoretical calculations on triplet linear and non-linear structures of nitrosyl halides XNO (X = Cl, Br, and I) confirm that the origin...
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QTAIM analysis of the bonding in anionic group 6 carbonyl selenide clusters: [Se2M3(CO)10]2- (M=Cr, Mo, W)
ContextThis research aims to offer a deeper understanding of the bonding interactions between M-Se and M-CO and how these interactions change across...
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Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)
The nature of the chemical bonding interactions in the trigonal–bipyramidal chromium–manganese chalcogenide clusters, [E 2 CrMn 2 (CO) 9 ] −2 (E = S, Se,...
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Competition Between the Intramolecular Hydrogen Bond and the π-Electron Delocalization in Some RAHB Systems: A Theoretical Study
In the present study, the competition between the intramolecular hydrogen bond (IMHB) and the π-electron delocalization (π-ED) in some derivatives of...
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Theoretical study of Cr–Cr bonding in [Cp*2Cr2(CO)2(µ-PMe2)2], [Cp*2Cr2(CO)4(µ-H) (µ-PMe2)], and [Cp*3Cr3(CO)3(μ-S) (μ-PMe2)] complexes by QTAIM theory
Chromium–chromium and chromium–ligand bonding interactions existing in the [Cp* 2 Cr 2 (CO) 2 (μ-PMe 2 ) 2 ], [Cp* 2 Cr 2 (CO) 4 (μ-H) (μ-PMe 2 )], and [Cp* 3 Cr 3 (CO) 3 (μ-...
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A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)
The tri-nuclear heterometallic tetrahedral cluster [Mo–Ru–Co( µ 3 –S)(CO) 8 (Cp)COOCH 3 ] (Cp = η 5 -C 5 H 4 ) was studied employing quantum theory of atoms in...
