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\begin{document}

\title{Structural and Energetic Properties of
H\textsubscript{3}N--MX\textsubscript{3}R Complexes}



\author[1]{James Phillips}%
\author[1]{Anna Ley}%
\author[1]{Patrick Treacy}%
\author[1]{Benjamin Wahl}%
\author[1]{Brittany Zehner}%
\author[2]{Kelling Donald}%
\author[2]{Samuel Gillespie}%
\affil[1]{University of Wisconsin Eau Claire}%
\affil[2]{University of Richmond}%


\vspace{-1em}



  
  \date{May 25, 2024}


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\begin{abstract}
We have explored the structural and energetic properties of a series of
RMX\textsubscript{3}--NH\textsubscript{3} (M=Si, Ge; X=F, Cl;
R=CH\textsubscript{3}, C\textsubscript{6}H\textsubscript{5}) complexes
using density functional theory and low-temperature infrared
spectroscopy. In the minimum-energy structures, the NH\textsubscript{3}
binds axially to a halogen, while the organic group resides in
equatorial site about the metal. Remarkably, the primary mode of
interaction in several of these systems seems to be hydrogen bonding
(C-H--N), rather than a tetrel N-M interaction. This is particularly
clear for the RMCl\textsubscript{3}--NH\textsubscript{3} complexes, and
analyses of the charge distributions of the acid fragment corroborate
this assessment. We also identified a set of metastable geometries in
which the ammonia binds axial to the organic substituent. Acid fragment
charge analysis also provide a clear rationale as to why these
configurations are less stable than their R-equatorial counterparts. In
matrix-IR experiments, we see clear evidence of the minimum-energy form
of CH\textsubscript{3}SiCl\textsubscript{3}--NH\textsubscript{3}, but
analogous results for CH\textsubscript{3}GeCl\textsubscript{3}--NH3 are
less conclusive. Computational scans of the M-N distance potentials for
CH\textsubscript{3}SiCl\textsubscript{3}--NH\textsubscript{3} and
CH\textsubscript{3}GeCl\textsubscript{3}--NH\textsubscript{3}, both in
the gas phase and bulk dielectric media reveal a great deal of
anharmonicity, and a propensity for condensed-phase structural change.%
\end{abstract}%



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