@article { author = {Rezvani Rad, Omid and Nowrozi, Alireza}, title = {Anion˗π and Intramolecular Hydrogen Bond Interactions in the Various Complexes of 1,3,5-Triamino-2,4,6-trinitrobenzene with H-, F-, Cl- and Br- Anions}, journal = {Physical Chemistry Research}, volume = {6}, number = {2}, pages = {251-262}, year = {2018}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2017.98847.1420}, abstract = {The quantum chemical calculations were performed to investigate the interplay between the anion˗π and intramolecular hydrogen bond (IMHB) interactions in the various complexes of 1,3,5-triamino-2,4,6-trinitrobenzene (ANB) with Hˉ, Fˉ, Clˉ and Brˉ anions. For better understanding the cooperative effects, the parent molecules (ANB) and the corresponding complexes of 1,3,5˗trinitrobenzene with the mentioned anions are also considered, as a set of the reference points. In this regard, the IMHB and anion˗π interactions are comprehensively analyzed by energetic, geometrical, spectroscopic and topological descriptors. It was found that the coexistence of the anion˗π and IMHB increases the strength of both interactions. Furthermore, the influences of the anion-π and IMHB interactions on the significance of the π˗electron delocalization (π˗ED) of the resonance assisted hydrogen bond (RAHB) units and the aromaticity of the benzene ring are evaluated by the harmonic oscillator model of aromaticity (HOMA), as a geometry based index. According to the HOMA values, we concluded that the coexistence of the mentioned interactions decreases the aromaticity of benzene ring and increases the π˗ED of RAHB units. Finally, the strength of the non-covalent interactions and the significance of π˗ED and aromaticity strongly depend on type of the anion.}, keywords = {Intramolecular hydrogen bond,Anion˗π,Aromaticity and RAHB}, url = {https://www.physchemres.org/article_55379.html}, eprint = {https://www.physchemres.org/article_55379_277cbbb65b23e8f3bebe1597862db5d0.pdf} }