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Substituent effects in the so-called cationπ interaction of benzene and its boron-nitrogen doped analogues: overlooked role of σ-skeleton.
Yourdkhani S , Chojecki M , Korona T . Yourdkhani S , et al. Phys Chem Chem Phys. 2019 Mar 20;21(12):6453-6466. doi: 10.1039/c8cp04962a. Phys Chem Chem Phys. 2019. PMID: 30839951
The p-IQA conclusions for the considered systems have been compared with the results from the functional-group SAPT (F-SAPT) method. We believe that the presented partitioning in the IQA framework will provide a deeper insight into the substituent effects in the cationpi i …
The p-IQA conclusions for the considered systems have been compared with the results from the functional-group SAPT (F-SAPT) method. …
Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study.
Yourdkhani S, Korona T, Hadipour NL. Yourdkhani S, et al. J Comput Chem. 2015 Dec 15;36(32):2412-28. doi: 10.1002/jcc.24226. Epub 2015 Oct 27. J Comput Chem. 2015. PMID: 26503630
Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or germanium (M = C, Si, Ge), (2) the benzonitrile molecule or its para derivatives on one side, and (3) the boron trifluori …
Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon excha …