IYPt is a highly polar, nonlinear triatomic molecule

TL;DR

This study uses quantum chemistry to analyze the structure, stability, and properties of the polar, nonlinear triatomic molecule IYPt and its related isomers and dimers, revealing its bent shape, large dipole moment, and stable dimer configuration.

Contribution

It provides the first detailed quantum chemical analysis of IYPt, identifying its ground state, geometry, dipole moment, and stable dimer structure, expanding understanding of such polar molecules.

Findings

IYPt is a ground-state singlet with a bent geometry and a 4.8 D dipole moment.

The IPtY isomer is higher in energy by 33.5 kcal/mol.

Only the IYPt dimer has positive vibrational frequencies, indicating stability.

Abstract

An explorative quantum chemical study of the triatomic molecule IYPt, its isomers, group 17 congeners, and dimer is carried out. The results indicate that IYPt is a ground-state singlet with a bent geometry and a large electric dipole moment of magnitude 4.8 D. The IPtY isomer also is bent but 33.5 kcal/mol higher in energy whereas the isomer with the central iodine atom is not stable a molecule. Furthermore, the calculations indicate that only the dimer of IYPt, made of a (PtY)2 rhombus with the iodine atoms bonded to Y, is characterized by positive vibrational frequencies.