Abstract
The study is concerned with analysis of the energies of formation (E), frequency shifts (Δν) in IR spectra, ionization potentials (IP) of H-complexes, hydrogen bond lengths (r), and spin densities (sd) in H-complexes involving radical cations, obtained from quantum chemical calculations for 20 series of H-complexes. It was for the first time established that the E, IP, r, and sd values and the changes in enthalpy (δH) depend not only on the inductive and resonance effects but also on the polarizability effect of the substituents bound to the donor and acceptor centers in the H-complexes. Interrelations between the polarizability effect and the molecular structure of H-complexes are considered.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 602–608, April, 2006.
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Kuznetsova, O.V., Egorochkin, A.N. Correlation analysis of quantum chemical data and the polarizability effect in H-complexes. Russ Chem Bull 55, 624–631 (2006). https://doi.org/10.1007/s11172-006-0303-2
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DOI: https://doi.org/10.1007/s11172-006-0303-2