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\begin{document}

\title{Theoretical research on the relationships between Aromatic ligands and
spectroscopic properties of Pt(II) Complexes}



\author[1]{baozhu yang}%
\author[1]{shuang huang}%
\affil[1]{Changzhou University - Wujin Campus}%


\vspace{-1em}



  
  \date{May 26, 2024}


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\begin{abstract}
A series of cyclometalated platinum(II) complexes with aromatic ligands,
such as pyridyl, pyrimidinyl and pyrazolate, were investigated with
theoretical calculations. To investigate the relationship between
ligands with molecular orbital, molecular rigidity, electroluminescent
properties and spectroscopic properties, the electrostatic potential
(ESP), density-of-states (DOS), root mean squared displacement (RMSD)
were calculated. On the basis of calculated absorption and
phosphorescence data, the analysis of ``hole'' and ``electron'' have
also been performed. From the RMSD calculations, complex 3 shows
significant structural distortions on S1 state and it may be applied in
thermal activation delayed fluorescence (TADF) materials. The
electroluminescent properties calculations show that complex 1 is
suitable for hole transport material and complex 4 can be applied in
electron transport material.%
\end{abstract}%



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\textbf{Hosted file}

\verb`manuscript.docx`  available at \url{https://authorea.com/users/457062/articles/553929-theoretical-research-on-the-relationships-between-aromatic-ligands-and-spectroscopic-properties-of-pt-ii-complexes}

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