Quantum Tunneling Tautomer of N,N-Dimethyl-p-toluidine Dehydrogenates Identified by Deep-UV Laser Ionization Mass Spectroscopy. 2018

Haiming Wu, and Chengqian Yuan, and Chenghui Zeng, and Zhixun Luo
State Key Laboratory for Structural Chemistry of Unstable and Stable Species, CAS Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.

Utilizing customized deep-ultraviolet laser ionization mass spectroscopy, here we report a finding of remarkable dehydrogenation product of N,N-dimethyl-p-toluidine (DMT). The DMT dehydrogenates find comparable mass abundance with the DMT molecule ions showing decent stability at the loss of one electron and one H atom from the DMT molecule. First-principles calculation reveals that the dehydrogenation most readily occurs at the N-connected methyl group. Furthermore, at the removal of a hydrogen atom, a neighboring hydrogen atom on the other methyl come close and interact with the dehydrogenated methylene group, pertaining to C-H···C weak interactions which give rises to a resonant structure (C···H-C) on a basis of hydrogen atom quantum tunneling effect. The quantum tunneling tautomer of DMT dehydrogenates displays reversible donor-acceptor charge-transfer interactions as demonstrated by natural bonding orbital analysis and vibrational spectroscopy. It is worth noting that the novel dehydrogenation product was also observed for another small organic molecule o-phenylenediamine, which bears two neighboring amino groups and the subsequent dehydrogenation product pertains to resonant structures of N-H···N and N···H-N. The deep ultraviolet laser not only produces fragmentation-free mass spectra for such small organic molecules but also tailors the interesting quantum tunneling tautomer from such specific molecules.

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