Journal of Molecular Structure

Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate

L Du, XQ Zeng, MF Ge, Z Sun, DX Wang

Index: Du, Lin; Zeng, Xiao-Qing; Ge, Mao-Fa; Sun, Zheng; Wang, Dian-Xun Journal of Molecular Structure, 2008 , vol. 878, # 1-3 p. 26 - 31

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Citation Number: 2

Abstract

The electronic structures of benzoyl nitrite (C6H5C (O) ONO) and benzoyl nitrate (C6H5C (O) ONO2) have been studied by HeI photoelectron spectroscopy (PES) and quantum chemical calculations. The photoelectron spectra are assigned with the help of the outer valence Green's function (OVGF) calculations. The first vertical ionization energies of C6H5C (O) ONO and C6H5C (O) ONO2 are determined to be 9.20 and 9.54 eV, ...