![Ab initio and DFT studies on nitrosoguanidine tautomers [An article from: Journal of Hazardous Materials]](https://www.ebooknetworking.net/books/B00/0PA/bigB000PAA6O0.jpg)
Ab initio and DFT studies on nitrosoguanidine tautomers [An article from: Journal of Hazardous Materials]
Book Details
Author(s)L. Turker
PublisherElsevier
ISBN / ASINB000PAA6O0
ISBN-13978B000PAA6O6
MarketplaceFrance 🇫🇷
Description
This digital document is a journal article from Journal of Hazardous Materials, published by Elsevier in 2006. The article is delivered in HTML format and is available in your Amazon.com Media Library immediately after purchase. You can view it with any web browser.
Description:
Isolated nitrosoguanidine tautomers have been subjected to 6-31G(d,p), 6-31G(d,p) /(MP2), B3LYP/6-311G(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 nitrosoimine 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.
Description:
Isolated nitrosoguanidine tautomers have been subjected to 6-31G(d,p), 6-31G(d,p) /(MP2), B3LYP/6-311G(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 nitrosoimine 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.
