A kinetically persistent isomer found for pentazole: a global potential energy surface survey

Area of Science:

• Computational chemistry
• Isomerism studies

Background:

• Pentazoles are the sole known kinetically persistent isomers within the N5R family.
• Research on pentazoles spans over a century.

Purpose of the Study:

• To conduct the first global isomeric survey of N5R.
• To perform a substitution study of N5H.
• To predict novel kinetically stable N5R isomers.

Main Methods:

• Utilized the composite CBS-QB3 computational method.
• Performed a comprehensive isomeric survey.
• Conducted substitution analysis on N5H.

Main Results:

• Identified and predicted a new N5R isomer, designated C1.
• The new isomer C1 demonstrates kinetic stability approaching that of pentazoles.
• The study provides a foundational understanding of N5R isomerism.

Conclusions:

• A novel N5R isomer (C1) with significant kinetic stability has been computationally predicted.
• This discovery challenges the long-held status of pentazoles as the only kinetically persistent N5R isomers.
• The findings open new avenues for research into kinetically stable nitrogen-rich compounds.