Computational study of the structures and photoelectron spectra of gas-phase nitrosamines: Dimethylnitrosamine, N-nitrosopyrrolidine and 1-nitrosoaziridine

The structures of three nitrosamines in gas phase are optimized with various levels of theory available in the Gaussian program. For dimethylnitrosamine and N-nitrosopyrrolidine, the reported rotational constants from microwave spectra let us select the best optimized geometry. For 1-nitrosoaziridin...

Full description

Saved in:
Bibliographic Details
Published in:Journal of electron spectroscopy and related phenomena 2019-04, Vol.232, p.35-39
Main Author: Chong, Delano P.
Format: Article
Language:English
Subjects:
Core-electron binding energies
ESCA
Nitrosamines
Photoelectron spectra
Structures
Vertical ionization energies
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structures of three nitrosamines in gas phase are optimized with various levels of theory available in the Gaussian program. For dimethylnitrosamine and N-nitrosopyrrolidine, the reported rotational constants from microwave spectra let us select the best optimized geometry. For 1-nitrosoaziridine, however, we decide to choose the geometry optimized by CCSD/cc-pVTZ method. At these geometries, the photoelectron spectra are calculated with established methods using the Amsterdam Density Functional program. The calculated ionization energies of valence electrons agree well with available experimental data and provide values for the missing photoelectron data. On the other hand, the computed core-electron binding energies of dimethylnitrosamine agree well with the values from 1975 X-ray solid-state photoelectron spectra after adding the work function. The predicted values for N-nitrosopyrrolidine and 1-nitrosoaziridine must wait for experiments for confirmation.
ISSN:0368-2048
1873-2526
DOI:10.1016/j.elspec.2018.12.001