Ionization of vitamin C in gas phase: Theoretical study

In this work, the gas phase ionization energies and photoelectron spectra of four important conformers of vitamin C were calculated. Symmetry adapted cluster/configuration interaction methodology employing the single and double excitation operators (SAC-CISD-R) along with D95 ++(d,p) basis set were used for the calculations. Thermochemistry calculations were also performed on all possible conformers of vitamin C to find the relative stability of conformers in the gas phase. The calculated ionization bands of each conformer were assigned by calculating the contribution of natural bonding orbital (NBO) in the calculated canonical molecular orbitals involved in the ionization. SAC-CI calculations showed that the first ionization band of vitamin C is related to the it electrons of C=C bond of the ring of molecule although, there is the lone electron pairs of oxygen atoms and it electrons of C=O bond in the molecule. (C) 2016 Elsevier B.V. All rights reserved.