Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules
Abstract
The growth mechanisms of organic molecules in an ionizing environment such as the interstellar medium are not completely understood. Here we examine by means of ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) computations the possibility of bond formation and molecular growth upon ionization of van der Waals clusters of pure HCN clusters, and mixed clusters of HCN and HCCH, both of which are widespread in the interstellar medium. Ionization of van der Waals clusters can potentially lead to growth in low temperature and low-density environments. Our results show, that upon ionization of the pure HCN clusters, strongly bound stable structures are formed that contain N∙∙∙H bonds, and growth beyond pairwise HCN molecules is seen only in a small percentage of cases. In contrast, mixed clusters, where HCCH is preferentially ionized over HCN, can grow up to 3 or 4 units long with new carbon–carbon and carbon–nitrogen covalent bonds. Moreover, cyclic molecules formed, such as the radical cation of pyridine, which is a prebiotic molecule. The results presented here are significant as they provide a feasible pathway for molecular growth of small organic molecules containing both carbon and nitrogen in cold and relatively denser environments such asmore »
- Authors:
-
[1];
[2];
[2];
[1]
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
- NASA Ames Research Center (ARC), Moffett Field, Mountain View, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1779252
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 22; Journal Issue: 36; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Stein, Tamar, Bera, Partha P., Lee, Timothy J., and Head-Gordon, Martin. Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules. United States: N. p., 2020.
Web. doi:10.1039/d0cp03350b.
Stein, Tamar, Bera, Partha P., Lee, Timothy J., & Head-Gordon, Martin. Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules. United States. https://doi.org/10.1039/d0cp03350b
Stein, Tamar, Bera, Partha P., Lee, Timothy J., and Head-Gordon, Martin. Mon .
"Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules". United States. https://doi.org/10.1039/d0cp03350b. https://www.osti.gov/servlets/purl/1779252.
@article{osti_1779252,
title = {Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules},
author = {Stein, Tamar and Bera, Partha P. and Lee, Timothy J. and Head-Gordon, Martin},
abstractNote = {The growth mechanisms of organic molecules in an ionizing environment such as the interstellar medium are not completely understood. Here we examine by means of ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) computations the possibility of bond formation and molecular growth upon ionization of van der Waals clusters of pure HCN clusters, and mixed clusters of HCN and HCCH, both of which are widespread in the interstellar medium. Ionization of van der Waals clusters can potentially lead to growth in low temperature and low-density environments. Our results show, that upon ionization of the pure HCN clusters, strongly bound stable structures are formed that contain N∙∙∙H bonds, and growth beyond pairwise HCN molecules is seen only in a small percentage of cases. In contrast, mixed clusters, where HCCH is preferentially ionized over HCN, can grow up to 3 or 4 units long with new carbon–carbon and carbon–nitrogen covalent bonds. Moreover, cyclic molecules formed, such as the radical cation of pyridine, which is a prebiotic molecule. The results presented here are significant as they provide a feasible pathway for molecular growth of small organic molecules containing both carbon and nitrogen in cold and relatively denser environments such as in dense molecular clouds but closer to the photo-dissociation regions, and protoplanetary disks. In the mechanism we propose, first, a neutral van der Waals cluster is formed. Once the cluster is formed it can undergo photoionization which leads to chemical reactivity without any reaction barrier.},
doi = {10.1039/d0cp03350b},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 36,
volume = 22,
place = {United States},
year = {Mon Aug 24 00:00:00 EDT 2020},
month = {Mon Aug 24 00:00:00 EDT 2020}
}
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