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Can I read Vibrational Spectra and Potential Energy Distributions of Normal Modes of 3-Nitroso- and 3-Nitrocyclopropenes on EtoBox?
Vibrational Spectra and Potential Energy Distributions of Normal Modes of 3-Nitroso- and 3-Nitrocyclopropenes by Hassan M. Badawi; Ali A. El-Rayyes is a Chemistry article available to read on EtoBox.
What is Vibrational Spectra and Potential Energy Distributions of Normal Modes of 3-Nitroso- and 3-Nitrocyclopropenes about?
The structural stability of 3-nitrosocyclopropene c-C 3 H 3 ±NyO and 3-nitrocyclopropene c-C 3 H 3 ±NO 2 was investigated by density functional B3LYP and ab initio MP2 calculations using 6-3111G pp basis set. From the calculation, 3-nitrosocyclopropene was predicted to exist predominantly in the trans conformation (NyO bond is trans to the ring and eclipse a-hydrogen of the ring) with high trans±cis rotational barrier of about 8 kcal/mol. The NO 2 rotational barrier in 3-nitrocyclopropene was predicted from the symmetric potential scan to be of about 4.4 kcal/mol. The vibrational frequencies were computed at DFT-B3LYP/6-3111G pp level for both molecules. Normal coordinate calculations were carried out and potential energy distributions were calculated for the two molecules.
Who reads Vibrational Spectra and Potential Energy Distributions of Normal Modes of 3-Nitroso- and 3-Nitrocyclopropenes?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Hassan M. Badawi; Ali A. El-Rayyes
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)
- Published
- 2002
- Language
- EN
- Field
- Chemistry (Physical Sciences)