Ab initio and DFT studies on nitrosoguanidine tautomers

Date

2006-08-25

Author

Türker, Burhan Lemi

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Isolated nitrosoguanidine tautomers have been subjected to 6-31G(d,p), 6-31G(d,p)/(MP2), B3LYP/6-31IG(d,p) and B3LYP/6-311++G(d,p) type quantum chemical analyses in the gas phase. The geometrical features and energetics of some conformers of the tautomers are reported. The nitrosimine form has the highest stability than the others and the diazoic acid form is the least stable one. The nitrosoinfine form has the highest HOMO and LUMO energies. Whereas, the nitrosamine form possesses the lowest HOMO and the diazoic acid form has the lowest LUMO energies.

Subject Keywords

Environmental Engineering, Waste Management and Disposal, Pollution, Health, Toxicology and Mutagenesis, Environmental Chemistry

URI

https://hdl.handle.net/11511/62400

Journal

JOURNAL OF HAZARDOUS MATERIALS

DOI

https://doi.org/10.1016/j.jhazmat.2005.12.044

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Ab initio and DFT studies on nitrosoguanidine tautomers,” JOURNAL OF HAZARDOUS MATERIALS, pp. 418–424, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62400.