Sulfur Centered Hydrogen Bonding in Thioglycolic Acid and Its Clusters: A Computational Exploration
Poonam Bhadoria,
Venkatnarayan Ramanathan
Abstract:The
conformational landscape of thioglycolic acid (TGA)
was investigated
by using the CCSD/cc-pVTZ level of theory. The GGC conformer was identified
as the global minimum, followed by the GAC conformer. The calculated
rotational constant for the GGC conformer exhibited good agreement
with the previously reported experimental results. Subsequently, the
study delved into the exploration of sulfur-centered hydrogen bonding
in TGA’s dimer and trimer clusters, employing the CCSD/cc-pVDZ
level of theory. These clust… Show more
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