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Electronic structures of acyl nitrites and nitrates.
Xiaoqing Zeng1, Li Yao, Weigang Wang
1State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Haidian, Beijing 100080, China.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|January 26, 2006
Summary
This study investigates the electronic structures of acyl nitrites and nitrates using photoelectron spectroscopy and computational methods. Researchers identified the most stable conformers, providing insights into their gas-phase chemical properties.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Spectroscopy
Background:
- Understanding the electronic structure of organic compounds is crucial for predicting reactivity.
- Acyl nitrites and nitrates are classes of compounds with potential applications in various chemical processes.
Purpose of the Study:
- To determine the gas-phase electronic structures of CM(3)C(O)ONO and CM(3)C(O)ONO(2) (M=H, Cl, F).
- To identify the most stable conformers of these compounds in the gas phase.
Main Methods:
- Photoelectron Spectroscopy (PES) was employed to probe the electronic states.
- Outer Valence Green's Function (OVGF) calculations were performed using the 6-311+G(d, p) basis set.
Main Results:
- The highest occupied molecular orbital (HOMO) in all studied compounds was identified as the carbonyl oxygen lone pair (n(O)).
- Ionization of the HOMO correlated with specific vibrational frequencies (around 1750 cm(-1) for nitrites and 1820 cm(-1) for nitrates).
- Calculations indicated that syn conformers with Cs symmetry and planar skeletons are the most stable gas-phase structures.
Conclusions:
- The study successfully characterized the electronic structure and stability of acyl nitrites and nitrates.
- The findings provide valuable data for theoretical and experimental chemists studying these functional groups.