Physical Sciences and Mathematics Commons^™

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, …