Structure and binding energies of halogenated hydroxymethoxy radical–water hydrogen-bonded complexes: HOC(X)(Y)O·nH2O (n=0, 1, 2 and X, Y=H/F/Cl)

2012 ◽  
Vol 992 ◽  
pp. 30-36 ◽  
Author(s):  
Ravi Joshi ◽  
Tapan K. Ghanty ◽  
Tulsi Mukherjee
Keyword(s):  
Binding Energies ◽  
Water Hydrogen ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Infrared photodissociation of hydrogen-bonded complexes trapped in inert matrices. The water-hydrogen iodide system

1989 ◽  
Vol 135 (2) ◽  
pp. 285-299 ◽  
Author(s):  
Y. Hannachi ◽  
L. Schriver ◽  
A. Schriver ◽  
J.P. Perchard
Keyword(s):  
Hydrogen Iodide ◽  
Inert Matrices ◽  
Water Hydrogen ◽  
Bonded Complexes ◽  
Hydrogen Bonded

ASSESSMENT OF THE PERFORMANCE OF THE M05-CLASS AND M06-CLASS FUNCTIONALS FOR THE STRUCTURE AND GEOMETRY OF THE HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES

2012 ◽  
Vol 11 (06) ◽  
pp. 1165-1173 ◽  
Author(s):  
YU ZHANG ◽  
NING MA ◽  
WEIZHOU WANG
Keyword(s):  
Numerical Integration ◽  
Density Functional ◽  
Carbonic Acid ◽  
Binding Energies ◽  
Noncovalent Complexes ◽  
Good For ◽  
Better Than ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The M05-class (M05 and M05-2X) and M06-class (M06, M06-2X, M06-HF, and M06-L) functionals, developed by Zhao and Truhlar, have shown better performance than popular older DFT functionals in obtaining accurate binding energies of noncovalent complexes. However, the reliability of these functionals for the structure and geometry of noncovalent systems was seldom assessed. Here, using the MP2/aug-cc-pVTZ values as a benchmark, we assessed the performance of the M05-class and M06-class functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes. The results clearly show that the M05, M06 and M06L functionals totally fail to predict the structure of the hydrogen-bonded complex formed between glycine and carbonic acid whereas the M05-2X, M06-2X, M06-HF, and even B3LYP succeed. For the geometries of a series of halogen-bonded complexes, it is found that the M05-2X functional performs slightly better than the M06-2X and M06-HF functionals and much better than the M05, M06 and M06-L functionals on average. Based on these tests, we concluded that the M05, M06 and M06-L functionals are not good for the study of the structure and geometry of the hydrogen-bonded and halogen-bonded complexes and the density functional M05-2X is the best choice. In addition, we have also assessed the integration grid errors arising from the numerical integration of these functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes.

1,2-Dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes

2021 ◽  
Author(s):  
Ibon Alkorta ◽  
Jose Elguero ◽  
Janet E Del Bene
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Electron Pair ◽  
Binding Energies ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to investigate 1,2-dihydro-1,3,2-diazaborinine:HX complexes for HX = H+, HF, HCl, H2O, HCN, NH3, HCP, and HCCH. Most complexes are stabilized by linear, traditional hydrogen bonds except for those with H2O and NH3 which have bridging structures and nonlinear hydrogen bonds. H-atom transfer from N to B can occur in complexes with HF and HCl, with formation of a traditional F-H…N and a proton-shared Cl…H…N bond. The binding energies of the uncharged complexes range from 25 to 88 kJ.mol–1. Spin-spin coupling constants have been used to characterize these hydrogen-bonded complexes. Des calculs ab initio MP2/aug'-cc-pVTZ ont été effectués pour étudier les complexes 1,2-dihydro-1,3,2-diazaborinine:HX pour HX = H+, HF, HCl, H2O, HCN, NH3, HCP et HCCH. La plupart des complexes sont stabilisés par des liaisons hydrogène traditionnelles, linéaires, à l'exception de celles avec H2O et NH3 qui ont des structures pont et des liaisons hydrogène non linéaires. Le transfert de l'atome d'hydrogène de N à B peut se produire dans des complexes avec HF et HCl, avec formation d'une liaison F-H···N traditionnelle et d'une liaison Cl···H···N avec un proton comparti. Les énergies de liaison des complexes non chargés vont de 25 à 88 kJ·mol–1. Des constantes de couplage spin-spin ont été utilisées pour caractériser ces complexes à liaison l'hydrogène.

Sign in / Sign up

Export Citation Format

Share Document