Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions

2018 ◽  
Vol 20 (34) ◽  
pp. 21999-22007 ◽  
Author(s):  
Brandon Watson ◽  
Olivia Grounds ◽  
William Borley ◽  
Sergiy V. Rosokha
Keyword(s):  
Hydrogen Bonding ◽  
Formation Constants ◽  
Intermolecular Complexes ◽  
Nmr Data ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Simultaneous (multivariable) treatments of UV-vis and NMR data yielded formation constants of halogen- and hydrogen-bonded complexes coexisting in solutions.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Studies of Hydrogen Bonding. Part XXXII. The Structure of Hydrogen-bonded Complexes between p-Fluorophenol and Various Nitriles.

1985 ◽  
Vol 39b ◽  
pp. 583-587 ◽  
Author(s):  
Åsmund Austerheim ◽  
Thor Gramstad ◽  
Christina Moberg ◽  
G. Doyle Daves, Jr. ◽  
Stefan C. T. Svensson ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Studies of Hydrogen Bonding. Part XXXVI. Dipole Moments of Pyridines, Quinolines and Acridine, and of their Hydrogen-Bonded Complexes with Phenol.

1993 ◽  
Vol 47 ◽  
pp. 985-989 ◽  
Author(s):  
Thor Gramstad ◽  
Arne Haaland ◽  
Kjell-Gunnar Martinsen ◽  
Jürgen Vogt ◽  
Ingmar Grenthe ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dipole Moments ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Studies of Hydrogen Bonding. Part XXXIII. Dipole Moments of Phosphoryl Compounds and their Hydrogen-Bonded Complexes with Phenol.

1992 ◽  
Vol 46 ◽  
pp. 1087-1091 ◽  
Author(s):  
Thor Gramstad ◽  
Synnøve Liaaen-Jensen ◽  
Sergey V. Meshkov ◽  
Harri Lönnberg ◽  
Martti Dahlqvist ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dipole Moments ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Studies of Hydrogen Bonding. Part XXXIV. Dipole Moments of Carbonyl Compounds and of their Hydrogen-Bonded Complexes with Phenol.

1993 ◽  
Vol 47 ◽  
pp. 68-71 ◽  
Author(s):  
Thor Gramstad ◽  
Stephen L. Buchwald ◽  
John F. Richardson ◽  
Anders Hallberg ◽  
Jörgen Alvhäll ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Carbonyl Compounds ◽  
Dipole Moments ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Hydrogen bond induced enhancement of Fermi resonances in N–H⋯N hydrogen bonded complexes of anilines

2018 ◽  
Vol 20 (33) ◽  
pp. 21557-21566 ◽  
Author(s):  
Saurabh Mishra ◽  
Jer-Lai Kuo ◽  
G. Naresh Patwari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Fermi Resonance ◽  
Alkyl Amines ◽  
Fermi Resonances ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Enhancement of Fermi resonance intensities due to the formation of N–H⋯N hydrogen bonding of anilines with alkyl amines is analyzed using a two-state deperturbation model.

Taking the halogen bonding–hydrogen bonding competition one step further: complexes of difluoroiodomethane with trimethylphosphine, dimethyl sulfide and chloromethane

2017 ◽  
Vol 73 (2) ◽  
pp. 168-178 ◽  
Author(s):  
Yannick Geboes ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Hydrogen Bonding ◽  
Dimethyl Sulfide ◽  
Halogen Bonding ◽  
Hydrogen Bond Donor ◽  
Lewis Bases ◽  
One Step ◽  
Fourier Transform Ir ◽  
Binary Associations ◽  
Bonded Complexes ◽  
Hydrogen Bonded

To rationalize the driving factors in the competition of halogen bonding and hydrogen bonding, the complexes of the combined halogen-/hydrogen-bond donor difluoroiodomethane with the Lewis bases trimethylphosphine, dimethyl sulfide and chloromethane are studied. For all Lewis bases,ab initiocalculations lead to halogen- and hydrogen-bonded complexes. Fourier transform–IR experiments involving solutions of mixtures of difluoroiodomethane with trimethylphosphine(-d9) or dimethyl sulfide(-d6) in liquid krypton confirm the coexistence of a halogen-bonded and hydrogen-bonded complex. Also for solutions containing chloromethane, evidence of the formation of binary associations is found, but no definitive assignment of the multiple complex bands could be made. Using van't Hoff plots, the experimental complexation enthalpies for the halogen- and hydrogen-bonded complex of difluoroiodomethane with trimethylphosphine are determined to be −15.4 (4) and −10.5 (3) kJ mol−1, respectively, while for the halogen- and hydrogen-bonded complexes with dimethyl sulfide, the values are −11.3 (5) and −7.7 (6) kJ mol−1, respectively. The experimental observation that for both trimethylphospine and dimethyl sulfide the halogen-bonded complex is more stable than the hydrogen-bonded complex supports the finding that softer Lewis bases tend to favor iodine halogen bonding over hydrogen bonding.

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