How Rigid Are Anthranilamide Molecular Electrets?

O’Mari, Omar; Yang, Moon Young; Goddard, William; Vullev, Valentine I.

doi:10.1021/acs.jpcb.4c04103

Title: How Rigid Are Anthranilamide Molecular Electrets?

Journal Article · 19 November 2024 · Journal of Physical Chemistry. B

DOI: https://doi.org/10.1021/acs.jpcb.4c04103 · OSTI ID:2478184

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University of California, Riverside, CA (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States)

As important as molecular electrets are for electronic materials and devices, conformational fluctuations strongly impact their macrodipoles and intrinsic properties. Herein, we employ molecular dynamics (MD) simulations with the polarizable charge equilibrium (PQEq) method to investigate the persistence length (L_P) of molecular electrets composed of anthranilamide (Aa) residues. The PQEq-MD dissipates the accepted static notions about Aa macromolecules, and L_P represents the shortest Aa rigid segments. The classical model with a single L_P value does not describe these oligomers. Introducing multiple L_P values for the same macromolecule follows the observed trends and discerns the enhanced rigidity in their middle sections from the reduced stiffness at their terminal regions. Furthermore, L_P distinctly depends on solvent polarity. The Aa oligomers maintain extended conformations in nonpolar solvents with L_P exceeding 4 nm, while in polar media, increased conformational fluctuations reduce L_P to about 2 nm. These characteristics set key guidelines about the utility of Aa conjugates for charge-transfer systems within organic electronics and energy engineering.

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Research Organization:: University of California, Riverside, CA (United States)

Sponsoring Organization:: American Chemical Society Petroleum Research Fund; National Energy Research Scientific Computing Center (NERSC); U.S. National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0021266

OSTI ID:: 2478184

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 6 Vol. 129; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Macromolecules
Molecular structure
Oligomers
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Title: How Rigid Are Anthranilamide Molecular Electrets?

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