Linearly Polymerized Benzene Arrays As Intermediates, Tracing Pathways to Carbon Nanothreads.

Area of Science:

• Polymer Chemistry
• Materials Science
• Organic Chemistry

Background:

• Benzene polymers are of interest for their potential applications.
• Understanding the formation pathways of saturated polymers is crucial for materials design.

Purpose of the Study:

• To investigate the formation mechanisms of fully saturated benzene polymers under high pressure.
• To enumerate intermediate structures and reaction pathways leading to saturated carbon nanothreads.

Main Methods:

• Examining stepwise saturation of one-dimensional benzene stacks.
• Enumerating partially saturated polymer intermediates based on degree of saturation (number of four-coordinate carbons).
• Considering propagation of building blocks, cycloaddition sequences, and 4+2 reaction pathways.

Main Results:

• Generated sets of degree-two and degree-four saturated benzene polymer isomers.
• Identified key intermediates and pathways, including those leading to dead ends.
• Demonstrated pathways from benzene stacks to completely saturated carbon nanothreads.

Conclusions:

• The study provides insights into the stepwise saturation process of benzene polymers.
• Identified pathways and intermediates are crucial for understanding the formation of saturated carbon nanothreads.
• This work lays the groundwork for synthesizing novel carbon materials under high pressure.