title: Electronic structures of acyl nitrites and nitrates.
abstract: The gas phase electronic structures of CM(3)C(O)ONO and CM(3)C(O)ONO(2) (M=H, Cl, F) are studied by photoelectron spectroscopy (PES) combined with the outer valence Green's function (OVGF) calculations at 6-311+G(d, p) basis sets. The highest occupied molecular orbital (HOMO) for each compound is the carbonyl oxygen lone pair (n(O)), the ionizations of these orbitals are associated with the vibrational frequency about 1750 and 1820 cm(-1) reflected on the first band, respectively, for acyl nitrites and nitrate. Comparing with the calculated energies, it can be concluded that the syn conformers with Cs overall symmetry, a planar CC(O)ONO skeleton in nitrites, and a planar CC(O)ON skeleton in nitrates, respectively, are the most stable in the gas phase.
authors.affiliation: State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Haidian, Beijing 100080, China.
authors.forename: Xiaoqing
authors.initials: X
authors.lastname: Zeng
authors.forename: Li
authors.initials: L
authors.lastname: Yao
authors.forename: Weigang
authors.initials: W
authors.lastname: Wang
authors.forename: Fengyi
authors.initials: F
authors.lastname: Liu
authors.forename: Qiao
authors.initials: Q
authors.lastname: Sun
authors.forename: Maofa
authors.initials: M
authors.lastname: Ge
authors.forename: Zheng
authors.initials: Z
authors.lastname: Sun
authors.forename: Jianping
authors.initials: J
authors.lastname: Zhang
authors.forename: Dianxun
authors.initials: D
authors.lastname: Wang
mesh_terms: D004583:Electrons; D007477:Ions; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009566:Nitrates / Q000737:chemistry*; D009573:Nitrites / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D013053:Spectrophotometry / Q000379:methods*
chemical_list: D007477:Ions; D009566:Nitrates; D009573:Nitrites; D010100:Oxygen