From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene

Gou, Huiyang; Zhu, Li; Huang, Haw-Tyng; Biswas, Arani; Keefer, Derek W.; Chaloux, Brian L.; Prescher, Clemens; Yang, Liuxiang; Kim, Duck Young; Ward, Matthew D.; Lerach, Jordan; Wang, Shengnan; Oganov, Artem R.; Epshteyn, Albert; Badding, John V.; Strobel, Timothy A.

doi:10.1021/acs.chemmater.7b01446

Title: From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene

Journal Article · Fri Aug 11 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b01446· OSTI ID:1390854

Gou, Huiyang ^[1]; Zhu, Li ^[2]; Huang, Haw-Tyng ^[3]; Biswas, Arani ^[3]; Keefer, Derek W. ^[3]; Chaloux, Brian L. ^[4]; Prescher, Clemens ^[5]; Yang, Liuxiang ^[1]; Kim, Duck Young ^[1]; Ward, Matthew D. ^[2]; Lerach, Jordan ^[3]; Wang, Shengnan ^[6]; Oganov, Artem R. ^[7];

^[4]; Badding, John V. ^[3];

^[2]

Carnegie Inst. of Washington, Washington, DC (United States); Center for High Pressure Science and Technology Advanced Research, Beijing (China)
Carnegie Inst. of Washington, Washington, DC (United States)
Pennsylvania State Univ., University Park, PA (United States)
Naval Research Lab. (NRL), Washington, DC (United States)
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)
State Univ. of New York (SUNY), Stony Brook, NY (United States)
State Univ. of New York (SUNY), Stony Brook, NY (United States); Skolkovo Innovation Center, Moscow (Russia). Skolkovo Inst. of Science and Technology

Dicyanoacetylene (C₄N₂) is an unusual energetic molecule with alternating triple and single bonds (think miniature, nitrogen-capped carbyne), which represents an interesting starting point for the transformation into extended carbon–nitrogen solids. While pressure-induced polymerization has been documented for a wide variety of related molecular solids, precise mechanistic details of reaction pathways are often poorly understood and the characterization of recovered products is typically incomplete. In this work, we study the high-pressure behavior of C₄N₂ and demonstrate polymerization into a disordered carbon–nitrogen network that is recoverable to ambient conditions. The reaction proceeds via activation of linear molecules into buckled molecular chains, which spontaneously assemble into a polycyclic network that lacks long-range order. The recovered product was characterized using a variety of optical spectroscopies, X-ray methods, and theoretical simulations and is described as a predominately sp² network comprising “pyrrolic” and “pyridinic” rings with an overall tendency toward a two-dimensional structure. This understanding offers valuable mechanistic insights into design guidelines for next-generation carbon nitride materials with unique structures and compositions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS) and Argonne Leadership Computing Facility (ALCF)

Sponsoring Organization:: Defense Advanced Research Projects Agency (DARPA); US Army Research Office (ARO); USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Natural Science Foundation of China (NSFC); Thousand Youth Talents Plan

Grant/Contract Number:: W31P4Q-13-I-0005; NA0001974; FG02-99ER45775; EAR-1128799; FG02-94ER14466; AC02-06CH11357; 51201148; U1530402

OSTI ID:: 1390854

Journal Information:: Chemistry of Materials, Vol. 29, Issue 16; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 8 works

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