Computational Characterization of a Recently Identified Disinfection Byproduct in Drinking Water: The Chloronitramide Anion and its Monohydrate Complex

Author

Thufail M. Ismail
Max R. Tucker
Gregory S. Tschumper, Missouri University of Science and TechnologyFollow

Abstract

The chloronitramide anion (ClNNO₂⁻) was recently identified as disinfection byproduct in drinking water, and various quantum chemistry methods (CCSD(T), MP2, B3LYP, ωB97XD, and M06-2X) are employed in this study to characterize this negatively charged species and its monohydrate complex. Both vertical and adiabatic quantities indicate the excess electron is bound by 3–4 eV. Four ClNNO₂⁻ monohydrate minima were identified, each exhibiting double ionic hydrogen bonding. The computed ClNNO₂⁻⋯H₂O interaction approaches 15 kcal/mol, and it induces pronounced vibrational frequency shifts in both fragments. Natural bond orbital analysis shows a redistribution of negative charge from the anion to H₂O around 0.02–0.03 e.

Recommended Citation

T. M. Ismail et al., "Computational Characterization of a Recently Identified Disinfection Byproduct in Drinking Water: The Chloronitramide Anion and its Monohydrate Complex," Computational and Theoretical Chemistry, vol. 1256, article no. 115619, Elsevier, Feb 2026.

The definitive version is available at https://doi.org/10.1016/j.comptc.2025.115619

Department(s)

Chemistry

Publication Status

Full Text Access

Comments

National Science Foundation, Grant CHE-2452726

Keywords and Phrases

Chloronitramide; Double ionic hydrogen bond; Drinking water disinfection byproduct; Electron affinity; Monohydration

International Standard Serial Number (ISSN)

2210-271X

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2026 Elsevier, All rights reserved.

Publication Date

01 Feb 2026