Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms S.J.Grabowski
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1 1 Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms S.J.Grabowski Electronic supplementary information All results presented were obtained at MP2/ G(d,p) level, QTAIM was applied to calculate charges as well as to localize bond critical points and to analyze their characteristics. s%, Pol, and E NBO were obtained with the use of NBO method. T1 diagnostic for all systems considered here suggests that the other configurations are not important (T1 < 0.01 for all systems) 2 Table. Results for HOH OH 2 water dimer H O s% Pol E NBO Q(H) V(H) BCP V BCP G BCP 2 BCP * ** ** - the parameters for the H 2 O monomer not participating in intermolecular interactions H O H O distance (in Å) s% - percentage contribution of s-character in O-atom orbital of the O-H proton donating bond Pol- polarization of the O-H proton donating bond (% at O-atom) E NBO energy corresponding to the n O σ* OH (in kcal/mol) Q(H) QTAIM charge of the H-atom of the proton donating OH bond (au) V(H) - QTAIM volume of the H-atom of the proton donating OH bond (in Å 3 ) BCP, V BCP, G BCP and 2 BCP QTAIM parameters (in au) corresponding to the intermolecular H O 3
2 Table. Results for NH 4 + NH 3 complex 1 H N s% Pol E NBO Q(H) V(H) BCP V BCP G BCP 2 BCP * ** ** - the parameters for the NH + 4 monomer not participating in intermolecular interactions H N H N distance (in Å) s% - percentage contribution of s-character in N-atom orbital of the N-H proton donating bond Pol- polarization of the N-H proton donating bond (% at N-atom) E NBO energy corresponding to the n N σ* NH (in kcal/mol) Q(H) QTAIM charge of the H-atom of the proton donating NH bond (au) V(H) - QTAIM volume of the H-atom of the proton donating NH bond (in Å 3 ) BCP, V BCP, G BCP and 2 BCP QTAIM parameters (in au) corresponding to the intermolecular H N 2 3
3 Table. Results for F 3 CCl NH 3 complex 1 Cl N s% Pol E NBO Q(Cl) V(Cl) BCP V BCP G BCP 2 BCP * ** ** - the parameters for the F 3 CCl monomer not participating in intermolecular interactions Cl N Cl N distance (in Å) s% - percentage contribution of s-character in C-atom orbital of the C-Cl bond of the Lewis acid unit Pol- polarization of the C-Cl bond (% at C-atom) E NBO energy corresponding to the n N σ* CCl (in kcal/mol) Q(Cl) QTAIM charge of the Cl-atom of the CCl bond (au) V(Cl) - QTAIM volume of the Cl-atom of the CCl bond (in Å 3 ) BCP, V BCP, G BCP and 2 BCP QTAIM parameters (in au) corresponding to the intermolecular Cl N 2 3
4 Table. Results for F 3 CCl OH - complex 1 Cl O s% Pol E NBO Q(Cl) V(Cl) BCP V BCP G BCP 2 BCP * ** ** - the parameters for the F 3 CCl monomer not participating in intermolecular interactions Cl O Cl O distance (in Å) s% - percentage contribution of s-character in C-atom orbital of the C-Cl bond of the Lewis acid unit Pol- polarization of the C-Cl bond (% at C-atom) E NBO energy corresponding to the n O σ* CCl (in kcal/mol) Q(Cl) QTAIM charge of the Cl-atom of the CCl bond (au) V(Cl) - QTAIM volume of the Cl-atom of the CCl bond (in Å 3 ) BCP, V BCP, G BCP and 2 BCP QTAIM parameters (in au) corresponding to the intermolecular Cl O 2
5 Table. Results for HOH OH 2 water dimer, DFT/NEDA terms of the interaction energy (in H O TOT CT ES PL XC DEF CT/ES PL/ES Table. Results for NH + 4 NH 3 complex, DFT/NEDA terms of the interaction energy (in H N TOT CT ES PL XC DEF CT/ES PL/ES
6 Table. Results for F 3 CCl NH 3 complex, DFT/NEDA terms of the interaction energy (in Cl N TOT CT ES PL XC DEF CT/ES PL/ES Table. Results for F 3 CCl OH - complex, DFT/NEDA terms of the interaction energy (in Cl O TOT CT ES PL XC DEF CT/ES PL/ES
7 Table. The linear correlation coefficients for the relations between the binding energy (E bin, in kcal/mol) or the electron density at H(X) B BCP, ρ BCP (in au) and the energy terms (kcal/mol) obtained within DFT/NEDA scheme. Ebin vs TOT CT ES PL XC DEF H-bonds X-bonds ρbcp vs TOT CT ES PL XC DEF H-bonds X-bonds
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