Inverse Relationship of Reorganization Energy to The Number of π Electrons from Perspective of Vibronic Coupling Density
スポンサーリンク
概要
- 論文の詳細を見る
The 1/Nπ relationship states that the reorganization energy λ of a molecule associated with charge transport is inversely proportional to the number Nπ of sites or π electrons involved in a π state of the molecule: λ∝1/Nπ. We investigated the fundamental question of how λ is influenced by Nπ, from the perspective of the vibronic coupling density. Vibronic coupling density analysis showed that symmetric distribution of the electron-density difference Δρ is essential for this relationship. The relationship can be more precisely rephrased as the size of the vibronic coupling constant is inversely proportional to the square-root of the number of sites over which Δρ is delocalized. Our findings provide not only a fundamental understanding of the 1/Nπ relationship, but also a practical approach to the molecular design of functional materials through controlling Δρ and vibronic couplings.
- 日本コンピュータ化学会の論文
著者
-
Tanaka Kazuyoshi
Department Of Biofunctional Informatics Graduate School Of Health Care Sciences Tokyo Medical And De
-
Sato Tohru
Department Of Molecular Engineering School Of Engineering Kyoto University
-
SATO Tohru
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
-
TANAKA Kazuyoshi
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
-
SHIZU Katsuyuki
Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
関連論文
- Ultrasonic anisotropy measured in 2-dimensional echocardiograms in vitro and verified by histology
- Synthesis and Structures of Highly Conducting Charge-Transfer Salts of Selenium Containing TTM-TTP Derivatives
- Synthesis and Structures of Neutral Crystals and Charge-Transfer Salts of Selenium Containing TMET-TTP Derivatives
- Preparation and Characterization of Novel Aromatic-inserted Tris-fused Tetrathiafulvalenes
- Microscopic Investigation of a New Two-Component Organic Conductor with Itinerant and Localized Spins : (CHTM-TTP)_2TCNQ
- Dimerization Effect on the Physical Properties in New One-Dimensional Organic Conductors: (ChTM-TTP)_2AuBr_2, (ChTM-TTP)_2GaCl_4, and (ChTM-TTP)ReO_4
- A Novel Organic Conductor with Two-Dimensional Molecular Array by the "Edge-to-Edge" Donor Interaction
- Marginal Paramagnetic State of a One-Dimensional Half-Filled Alternating Chain in (TTM-TTP) AuI_2 : Condensed Matter: Electronic Properties, etc.
- A Novel Organic Conductor with Three-Dimensional Molecular Array: (TM-TPDS)_2AsF_6
- ESR Investigation of Organic Conductors (DTM-TTP)(TCNQ)(TCE) and (TMET-TTP)_2(TCNQ) : Condensed Matter: Electronic Properties, etc.
- Raman Investigation of the One-Dimensional Organic Conductor with a Half-Filled Band,(TTM-TTP) I_3
- Structures and Properties of (TMEO-ST-TTP)_2AsF_6
- Novel One-Dimensinal Organic Conductor Based On Selenium-Containing Bis-Fused Tetrathiafulvalene Derivative, (TSM-TTP)(I_3)5/3
- Structure and Properties of (DTM-TTP)(TCNQ)(TCE) and the Related Complex
- Hydrophobic Scale : a Second Parameter to Elucidating Various Specific Ligand-Protein Interactions
- A New Application of Sequence Fourier Analysis to Specific Ligand-Protein Interactions
- Analysis of the Peptides (Prp106-126, MSI-78A, and Oxaldie 1) with the Same Biological Activity by Discrete Fourier Transform: Toward a Selection Rule in Ligand-Receptor Interaction
- Ab lnitio CASSCF Study on Doublet and Quartet States of 1,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication
- Electron Spin Resonance of the Quartet State of 1,3,5-Tris(diphenylamino)benzene
- Structures and Electrical Properties of β- and θ-(BTM-TTP)_2SbF_6
- Two-Dimensional Band Structure of Organic Metals (BDT-TTP)_2X (X=SbF_6,AsF_6)Studied by Polarized Reflection Spectroscopy
- Theoretical Study of Lithium-Doped Polycyclic Aromatic Hydrocarbons
- Magnetic Properties of 1,3,5-Tris[bis(p-methoxyphenyl)amino]benzene Cation Radicals
- Nanometer-Scale Lithography on the Oligosilane Langmuir-Blodgett Film
- Deep Impurity Centers in CdS Single Crystals Studied by Spectral Analysis of Deep Level Transient Spectroscopy
- Synthesis and Properties of New Tetrathiapentalene Donors Composed of Vinylogous TTFs
- Synthesis of Fullerene-Porphyrin Complex
- Conducting Salts Composed of Selenium Analogues of TMET-TTP
- Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene
- Synthesis of Diazafluorene-functionalized TTF Donors
- Occurrence and lithofacies of shungite : early Proterozoic carbon-rich rocks from Karelia, northwestern Russia
- Structures and Electrical Properties of (BTM-TS-TTP)_4PF_6
- Effect of Pellet Size on Discharge Characteristics of Latent Heat Storage Columns Packed With Cross-Linked Polymer Pellets
- Time Variation of Metal Abundance in Galaxies : Super-Metal-Rich Stage
- Heat Balance State of the Interstellar Gas : Dependences on the Amount of Cooling- and Heating-Agencies
- Density Functional Theory Studies on Chemical Functionalization of Single-Walled Carbon Nanotubes by Bingel Reaction
- Detection of Calpastatin and a Trypsin Inhibitor in Carp Muscle
- An Evaluation of Long-Term Results over 10 Years after Intracardiac Repair of Tetralogy of Fallot.
- Occurrence and lithofacies of shungite: early Proterozoic carbon-rich rocks from Karelia, northwestern Russia
- An Application of the 0s-Function to Molecular Systems of H2+ and H2
- A Study of the Upper and Lower Bounds of the Second-order Perturbation Energy
- The electronic states of (SN)x and (SCH)x polymers.
- Polarographic Investigation of Oxidation Reaction of Vanadium(II) by Nitrate Ion
- Inverse Relationship of Reorganization Energy to The Number of π Electrons from Perspective of Vibronic Coupling Density
- A theoretical study on biradicals. I. Theoretical characteristics of biradicals.
- A stereoselective rule for the cross-bicyclization in linear conjugated polyenes.
- Long-range Interaction between a Hydrogen Atom and a Hydride Ion
- CNDO/2 Calculations on the Configurations of the Ion-molecule Complexes. The NH4+–CH4, H3O+–CH4 and NH4+–H2 Systems
- Synthesis and Polymerization of a para-Disubstituted T8-caged Hexaisobutyl-POSS Monomer