Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS2)

Zhe Zeng; Bogdan Z. Dlugogorski; Ibukun Oluwoye; Mohammednoor Altarawneh

doi:10.1007/978-981-32-9139-3_7

Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS₂)

Zhe Zeng, Bogdan Z. Dlugogorski, Ibukun Oluwoye, Mohammednoor Altarawneh

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Carbon disulphide (CS2) represents an important chemical commodity, unfortunately, found responsible for several factory, laboratory and transportation fires. This contribution examines the high flammability of CS₂ by exploring the fire chemistry of the intersystem crossing (ISC) process that occurs within the two key elementary reactions. By expanding the potential enthalpy surfaces of CS+O₂ reaction into three-dimensional space, we reveal the unusual changeover from the triplet surface onto the singlet surface through the ISC point. We calculate the minimum energy crossing point to locate the ISC structure, resulting in a lowered activation energy for the CS₂+O₂ and CS+O₂ reactions. This enables us to explain the low ignition temperature and high flammability of CS₂, a common compound in the chemical industry.

Original language	English
Title of host publication	The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology
Editors	Guan-Yuan Wu, Kuang-Chung Tsai, W.K. Chow
Publisher	Springer
Pages	77-88
Number of pages	12
ISBN (Print)	9789813291386
DOIs	https://doi.org/10.1007/978-981-32-9139-3_7
Publication status	Published - 2020
Externally published	Yes
Event	11th Asia-Oceania Symposium on Fire Science and Technology, AOSFST 2018 - Taipei, Taiwan, Province of China Duration: Oct 22 2018 → Oct 24 2018

Publication series

Name	The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology

Conference

Conference	11th Asia-Oceania Symposium on Fire Science and Technology, AOSFST 2018
Country/Territory	Taiwan, Province of China
City	Taipei
Period	10/22/18 → 10/24/18

Keywords

Flammability
Intersystem crossing (ISC)
Minimum energy crossing point (MECP)
Potential enthalpy surface (PES)

ASJC Scopus subject areas

Chemical Health and Safety
Management Science and Operations Research
Safety, Risk, Reliability and Quality
Safety Research

Access to Document

10.1007/978-981-32-9139-3_7

Cite this

Zeng, Z., Dlugogorski, B. Z., Oluwoye, I., & Altarawneh, M. (2020). Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS₂). In G.-Y. Wu, K.-C. Tsai, & W. K. Chow (Eds.), The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology (pp. 77-88). (The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology). Springer. https://doi.org/10.1007/978-981-32-9139-3_7

Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS₂). / Zeng, Zhe; Dlugogorski, Bogdan Z.; Oluwoye, Ibukun et al.
The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology. ed. / Guan-Yuan Wu; Kuang-Chung Tsai; W.K. Chow. Springer, 2020. p. 77-88 (The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Zeng, Z, Dlugogorski, BZ, Oluwoye, I & Altarawneh, M 2020, Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS₂). in G-Y Wu, K-C Tsai & WK Chow (eds), The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology. The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology, Springer, pp. 77-88, 11th Asia-Oceania Symposium on Fire Science and Technology, AOSFST 2018, Taipei, Taiwan, Province of China, 10/22/18. https://doi.org/10.1007/978-981-32-9139-3_7

Zeng Z, Dlugogorski BZ, Oluwoye I, Altarawneh M. Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS₂). In Wu GY, Tsai KC, Chow WK, editors, The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology. Springer. 2020. p. 77-88. (The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology). doi: 10.1007/978-981-32-9139-3_7

Zeng, Zhe ; Dlugogorski, Bogdan Z. ; Oluwoye, Ibukun et al. / Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS₂). The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology. editor / Guan-Yuan Wu ; Kuang-Chung Tsai ; W.K. Chow. Springer, 2020. pp. 77-88 (The Proceedings of 11th Asia-Oceania Symposium on Fire Science and Technology).

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AB - Carbon disulphide (CS2) represents an important chemical commodity, unfortunately, found responsible for several factory, laboratory and transportation fires. This contribution examines the high flammability of CS2 by exploring the fire chemistry of the intersystem crossing (ISC) process that occurs within the two key elementary reactions. By expanding the potential enthalpy surfaces of CS+O2 reaction into three-dimensional space, we reveal the unusual changeover from the triplet surface onto the singlet surface through the ISC point. We calculate the minimum energy crossing point to locate the ISC structure, resulting in a lowered activation energy for the CS2+O2 and CS+O2 reactions. This enables us to explain the low ignition temperature and high flammability of CS2, a common compound in the chemical industry.

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