\documentclass[10pt]{article}

\usepackage{fullpage}
\usepackage{setspace}
\usepackage{parskip}
\usepackage{titlesec}
\usepackage[section]{placeins}
\usepackage{xcolor}
\usepackage{breakcites}
\usepackage{lineno}
\usepackage{hyphenat}





\PassOptionsToPackage{hyphens}{url}
\usepackage[colorlinks = true,
            linkcolor = blue,
            urlcolor  = blue,
            citecolor = blue,
            anchorcolor = blue]{hyperref}
\usepackage{etoolbox}
\makeatletter
\patchcmd\@combinedblfloats{\box\@outputbox}{\unvbox\@outputbox}{}{%
  \errmessage{\noexpand\@combinedblfloats could not be patched}%
}%
\makeatother


\usepackage{natbib}




\renewenvironment{abstract}
  {{\bfseries\noindent{\abstractname}\par\nobreak}\footnotesize}
  {\bigskip}

\titlespacing{\section}{0pt}{*3}{*1}
\titlespacing{\subsection}{0pt}{*2}{*0.5}
\titlespacing{\subsubsection}{0pt}{*1.5}{0pt}


\usepackage{authblk}


\usepackage{graphicx}
\usepackage[space]{grffile}
\usepackage{latexsym}
\usepackage{textcomp}
\usepackage{longtable}
\usepackage{tabulary}
\usepackage{booktabs,array,multirow}
\usepackage{amsfonts,amsmath,amssymb}
\providecommand\citet{\cite}
\providecommand\citep{\cite}
\providecommand\citealt{\cite}
% You can conditionalize code for latexml or normal latex using this.
\newif\iflatexml\latexmlfalse
\providecommand{\tightlist}{\setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}}%

\AtBeginDocument{\DeclareGraphicsExtensions{.pdf,.PDF,.eps,.EPS,.png,.PNG,.tif,.TIF,.jpg,.JPG,.jpeg,.JPEG}}

\usepackage[utf8]{inputenc}
\usepackage[greek,english]{babel}



\usepackage{float}








\begin{document}

\title{Theoretical Exploration on Phosphorescent Pt(II) Complexes with
2,2'-bipyridine Ligand: Influence of Isotope Effect and Ligand
Modification on OLED Quantum Yield}



\author[1]{Yuhui Wu}%
\author[1]{Tian Sun}%
\affil[1]{Changchun University of Science and Technology}%


\vspace{-1em}



  
  \date{June 14, 2024}


\begingroup
\let\center\flushleft
\let\endcenter\endflushleft
\maketitle
\endgroup





\selectlanguage{english}
\begin{abstract}
In order to explore the influence of isotope effect and ligand
modification on the quantum yield of OLED, three classes Pt(II)
complexes with 2,2'-bipyridine ligand have been investigated by using
density functional theory (DFT) and time-dependent density functional
theory (TD-DFT). The explored Pt(II) complexes, class 1 included
Pt(RC[?]CBpyC[?]CR)(C[?]CBpy)2, (R = trimethylsilyl,1a or H, 1b, C[?]CBpyC[?]C =
5,5-bis(ethynyl)-2,2-bipyridine, C[?]CBpy corresponds to
bipyridineacetylene) and Pt(Bpy)(C[?]CBpy)2 (Bpy = bipyridine, 1c); class
2, Pt(Bpy)(C[?]CPy)2 (C[?]CPy = pyridineacetylene, 2a) , Pt(Bpy)(C[?]CPh)2
(C[?]CPh =phenylethynyl, 2b), Pt(dbBpy)(C[?]CPh)2(dbBpy =
4,4'-di-tert-butyl-2,2'-bipyridine, 2c); and class 3, Pt(Bpy)(Tda) (Tda
= tolan-2,2'-diacetylide, 3a), Pt(dbBpy)(Tda) (3b),
Pt(3,3',4,4'-OH-Bpy)(Tda) (3c). The calculation results reveal that the
heavy isotope effect effectively reduces the overall vibration frequency
of these complexes, and in turn decreases the non-radiative decay rate
\selectlanguage{greek}κ\selectlanguage{english}nr, which lead to the promotion of phosphorescent quantum yield \selectlanguage{greek}ϕ\selectlanguage{english}em.
Theoretical studies also reveal the influence of ligand modification on
the phosphorescence quantum yields of OLED, and a new Pt(II) complex 3c
was designed based on the theoretical study.%
\end{abstract}%



\sloppy


\textbf{Hosted file}

\verb`Manuscript_Submit_20200713.docx`  available at \url{https://authorea.com/users/342333/articles/469130-theoretical-exploration-on-phosphorescent-pt-ii-complexes-with-2-2-bipyridine-ligand-influence-of-isotope-effect-and-ligand-modification-on-oled-quantum-yield}

\selectlanguage{english}
\FloatBarrier
\end{document}

