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Full-Text Articles in Physical Sciences and Mathematics
From Neutral Aniline To Aniline Trication: A Computational And Experimental Study, G. L. Gutsev, H. A. López Peña, S. L. Mcpherson, Derrick Ampadu Boateng, B. R. Ramachandran, L. G. Gutsev, Katharine M. Tibbetts
From Neutral Aniline To Aniline Trication: A Computational And Experimental Study, G. L. Gutsev, H. A. López Peña, S. L. Mcpherson, Derrick Ampadu Boateng, B. R. Ramachandran, L. G. Gutsev, Katharine M. Tibbetts
Chemistry Publications
We report density functional theory computations and photoionization mass spectrometry measurements of aniline and its positively charged ions. The geometrical structures and properties of the neutral, singly, doubly, and triply positively charged aniline are computed using density functional theory with the generalized gradient approximation. At each charge, there are multiple isomers closely spaced in total energy. Whereas the lowest energy states of both neutral and cation have the same topology C6H5–NH2, the dication and trication have the C5NH5–CH2 topology with the nitrogen atom in the meta and para positions, …