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\begin{document}

\title{Noncovalent Interactions of 1,4-Dithiafulvene and Nitroaromatics: A
Combined DFT and Ab Initio Molecular Dynamics (AIMD) Study}



\author[1]{ Yuming  Zhao}%
\author[1]{Cody Marcus King-Poole}%
\affil[1]{Memorial University of Newfoundland}%


\vspace{-1em}



  
  \date{May 26, 2024}


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\begin{abstract}
The noncovalent interactions between a redox-active molecule,
phenyl-substituted dithiafulvene (Ph-DTF), and ten commonly encountered
nitroaromatic compounds (NACs) were systematically investigated by means
of density functional theory (DFT) calculations and ab initio molecular
dynamics (AIMD) simulations. Our modeling studies examined their 1:1
complexes in terms of equilibrium geometries, frontier molecular
orbitals (FMOs), nature of noncovalent forces, intermolecular charge
transfer (ICT), interaction energies and related energy decomposition
analysis. The computational results indicate that Ph-DTF can form
thermodynamically stable supramolecular complexes with
trinitro-substituted benzenes (e.g., 2,4,6-trinisuchtrotoluene and
picric acid), but its interactions with mono- and dinitrobenzenes do not
exhibit such stability. The selective binding properties are further
corroborated by AIMD simulations. Overall, this computational work
establishes a comprehensive understanding of the nature of noncovalent
interactions of Ph-DTF with various NACs, and the results can be used as
theoretical guidance for the rational design of selective receptors
and/or chemosensors for certain NACs that are of great concern in
current industrial applications and environmental control.%
\end{abstract}%



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