NDLI: Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: a computational case study

Content Provider	Springer Nature Link
Author	Rozas, Isabel Alkorta, Ibon Elguero, José
Copyright Year	2008
Abstract	It is frequently said that hydrogen bonds (HBs) are enhanced by ionic interactions and in this article we intend to determine the degree at which this reinforcement happens. Considering our interest in the Guanidine(neutral)/Guanidinium(cation) system and its particular nature, all the possible 1:1 complexes with the Chloride(anion)/Hydrochloric acid(neutral) system have been studied at different levels of computation (B3LYP with 6-31+G* and TZVP basis sets; MP2 with 6-31+G, 6-311++G* and aug-cc-pVDZ basis sets; CBS-QB3 and G3MP2). The nature of these interactions established in all the systems and, when possible, at all the levels of computation used in this study, has been analyzed using Atoms in Molecules and Natural Bond Orbital methodologies. By examining the interaction energy, the electron density at the bond critical bonds, the atomic energy, the charge transfer, the orbital energy, and the deformation energy we can conclude that HBs are stronger when the ionic interaction is stronger. Thus, both interactions do not work in an independent manner but one reinforces the other to different degrees depending on the nature of the charges present. Several correlations with the interaction energy have been found and a partition of the contributions of both the HB and ionic forces to the total interactions is proposed.
Starting Page	923
Ending Page	933
Page Count	11
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	19
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2008-09-09
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Guanidinium Ab initio Hydrogen bonds Ionic interaction DFT AIM NBO Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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