scholarly journals Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

2021 ◽  
Author(s):  
Jacob Terence Blaskovits ◽  
Kun-Han Lin ◽  
Raimon Fabregat ◽  
Iwona Swiderska ◽  
Hélène Wu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Reorganization Energy ◽  
Structural Rearrangement ◽  
Hole Transport ◽  
Conformational Space ◽  
Molecular Solids ◽  
Cautionary Tale ◽  
A Charge ◽  
Single Conformer ◽  
Key Parameter

The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how λ is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on λ. We observe an extreme dependence of λ on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.<br>

scholarly journals Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

2021 ◽  
Author(s):  
Jacob Terence Blaskovits ◽  
Kun-Han Lin ◽  
Raimon Fabregat ◽  
Iwona Swiderska ◽  
Hélène Wu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Reorganization Energy ◽  
Structural Rearrangement ◽  
Hole Transport ◽  
Conformational Space ◽  
Molecular Solids ◽  
Cautionary Tale ◽  
A Charge ◽  
Single Conformer ◽  
Key Parameter

The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how λ is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on λ. We observe an extreme dependence of λ on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.<br>

scholarly journals Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

2021 ◽  
Author(s):  
J. Terence Blaskovits ◽  
Kun-Han Lin ◽  
Raimon Fabregat ◽  
Iwona Swiderska ◽  
Hélène Wu ◽  
...  
Keyword(s):  
Reorganization Energy ◽  
Single Conformer

Gas-phase solvation of N+2 with Ar atoms: a charge switch in the reaction N+2 + Ar → Ar+ …N2

1992 ◽  
Vol 189 (1) ◽  
pp. 7-12 ◽  
Author(s):  
Kenzo Hiraoka ◽  
Toshiharu Mori ◽  
Shinichi Yamabe
Keyword(s):  
Gas Phase ◽  
A Charge

scholarly journals The effects of solution additives and gas‐phase modifiers on the molecular environment and conformational space of common heme proteins

2019 ◽  
Vol 33 (5) ◽  
pp. 399-404 ◽  
Author(s):  
David Butcher ◽  
Jaroslava Miksovska ◽  
Mark E. Ridgeway ◽  
Melvin A. Park ◽  
Francisco Fernandez‐Lima
Keyword(s):  
Gas Phase ◽  
Heme Proteins ◽  
Conformational Space

Structural analysis and probing the conformational space of dansylamide by means of gas-phase electron diffraction and quantum chemistry

2018 ◽  
Vol 29 (3) ◽  
pp. 823-835 ◽  
Author(s):  
Marwan Dakkouri ◽  
Georgiy Girichev ◽  
Nina Giricheva ◽  
Vjacheslav Petrov ◽  
Valentina Petrova
Keyword(s):  
Structural Analysis ◽  
Electron Diffraction ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Conformational Space ◽  
Gas Phase Electron Diffraction

scholarly journals Elucidating the multiple structures of pipecolic acid by rotational spectroscopy

2019 ◽  
Vol 21 (8) ◽  
pp. 4155-4161 ◽  
Author(s):  
A. Simão ◽  
C. Cabezas ◽  
I. León ◽  
E. R. Alonso ◽  
S. Mata ◽  
...  
Keyword(s):  
Amino Acid ◽  
Gas Phase ◽  
Theoretical Data ◽  
Pipecolic Acid ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Multiple Structures ◽  
First Time

The complex conformational space of the non-proteinogenic cyclic amino acid pipecolic acid has been explored in the gas phase for the first time, with 9 conformers characterized via a combination of CP-FTMW and LA-FTMW techniques, supported by theoretical data.

scholarly journals Conformational Space of thePseudosaccharin Allyl Ether 3-(Allyloxy)-1,2-benzisothiazole 1,1-Dioxide in Gas Phase and in Rare Gas Matrices

2008 ◽  
Vol 112 (8) ◽  
pp. 1762-1772 ◽  
Author(s):  
Andrea Gómez-Zavaglia ◽  
Agnieszka Kaczor ◽  
Rui Almeida ◽  
Maria de Lurdes S. Cristiano ◽  
Rui Fausto
Keyword(s):  
Gas Phase ◽  
Conformational Space ◽  
Allyl Ether ◽  
Rare Gas

Structural rearrangement in gas phase niobium carbide clusters, NbnC3 and NbnC6

2015 ◽  
Vol 634 ◽  
pp. 261-265 ◽  
Author(s):  
Ken Miyajima ◽  
Mushtaq Ahmed Sobhan ◽  
Robert A. Hardy ◽  
Gregory F. Metha ◽  
Fumitaka Mafuné
Keyword(s):  
Gas Phase ◽  
Niobium Carbide ◽  
Structural Rearrangement

Polyalanine gas phase acidities determination and conformational space analysis by genetic algorithm assessment

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Gas Phase ◽  
Energy Surface ◽  
Conformational Space ◽  
Am1 Method ◽  
The One ◽  
Semi Empirical ◽  
Global And Local ◽  
Formation Energies ◽  
Good Agreement

The genetic algorithm, based on the Multi-Niche Crowding (MNC) method, coupled with the semi-empirical AM1 method is used to analyze the potential energy surface of some polypeptides containing cysteine. Calculating the formation energies of these systems in both neutral and deprotonated states, we deducted their enthalpy of deprotonation (ΔHacid) and we identified the types of rearrangement of these systems when isolated. Deprotonation occurs at the level of the alone acid site characterizing these peptides namely the thiol. The values obtained for the deprotonation enthalpies of polypeptides AlaCysNH2, Ala2CysNH2, Ala3CysNH2, Ala4CysNH2, CysAlaNH2 and CysAla2NH2 are in the order of 331.3 kcal/mol, 322.9 kcal/mol, 313.8 kcal/mol, 312.9 kcal/mol, 325.1 kcal/mol and 317.3 kcal/mol, respectively. The location of global and local minima of these polypeptides shows that they are rearranged in two forms of secondary structures namely helical and globular forms. The obtained results are in good agreement with the experimental ones, on the one hand, and with those from other methods in the theoretical calculation, on the other hand. Therefore, the N-cysteine is more acidic than their homologous C-Cysteine and for this series of plolyalanines, the acidity in the gas phase increased with the peptide chain length.

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