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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Volume 227, Issue 6-7


Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds

Janet Elaine Del Bene / Ibon Alkorta / Goar Sánchez-Sanz / José Elguero
Published Online: 2013-03-25 | DOI: https://doi.org/10.1524/zpch.2013.0367


A systematic ab initio investigation has been carried out to determine the structures, binding energies, and spin-spin coupling constants of ternary complexes X:HBO:Z for X, Z= LiH, HNC, HF, HCN, HCl, ClF, and HBO. All complexes X:HBO:Z are linear with C∞ v symmetry, except for HCl:HBO:Z and ClF:HBO:Z which have Cs symmetry, thereby reflecting the structures of the corresponding X:HBO and HBO:Z complexes. Cooperative effects on energies are synergistic in all ternary complexes. The enhanced binding energies of complexes X:HBO:Z correlate with the binding energies of the X:HBO and HBO:Z complexes. Coupling constants 1J(B-H) and 2hJ(B-A) across B-H···sA hydrogen bonds correlate with the B-A distance, and exhibit synergistic effects due to the presence of Z. 1hJ(H-A) indicates that these bonds have little proton-shared character. Coupling constants across D-H···sO hydrogen bonds, H-Li···sO lithium bonds, and F-Cl···sO halogen bonds are also sensitive to the synergistic effects arising from the presence of X. D-H···sO hydrogen bonds in ternary complexes are traditional (normal) hydrogen bonds.

Keywords: Ab initio; Ternary Complexes with HBO; Cooperativity; Hydrogen Bonds; Halogen Bonds

About the article

* Correspondence address: Youngstown State University, Department of Chemistry, 1 University Plaza, Youngstow, Ohio 44555, U.S.A.,

Published Online: 2013-03-25

Published in Print: 2013-06-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 6-7, Pages 821–839, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0367.

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