Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods

2005 ◽  
Vol 109 (30) ◽  
pp. 6624-6627 ◽  
Author(s):  
Yan Zhao ◽  
Donald G. Truhlar
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Binding Energies ◽  
Ab Initio Methods ◽  
Infinite Basis ◽  
Hydrogen Bonded

Ab-initio Crystal Orbital Study of One-Dimensional Hydrogen Bonded Chain-Formic Acid

1976 ◽  
Vol 31 (6) ◽  
pp. 637-638 ◽  
Author(s):  
M. Kertesz ◽  
J. Koller ◽  
E. Zakrajšek ◽  
A. Ažman
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Binding Energies ◽  
One Dimensional ◽  
Crystal Orbital ◽  
Orbital Study ◽  
Hydrogen Bonded

Ab initio crystal orbital calculations on the β- and α-form are described. The binding energies and charge rearangement in hydrogen bonded chains are discussed

Benchmarking Ab Initio Binding Energies of Hydrogen-Bonded Molecular Clusters Based on FTIR Spectroscopy

2014 ◽  
Vol 118 (28) ◽  
pp. 5316-5322 ◽  
Author(s):  
Nicolai Bork ◽  
Lin Du ◽  
Heidi Reiman ◽  
Theo Kurtén ◽  
Henrik G. Kjaergaard
Keyword(s):  
Ab Initio ◽  
Ftir Spectroscopy ◽  
Molecular Clusters ◽  
Binding Energies ◽  
Hydrogen Bonded

Ab Initio Study of the Structures and π* ←nElectronic Transition in Formic Acid−(Water)n(n= 3, 4, and 5) Hydrogen Bonded Complexes

2001 ◽  
Vol 105 (38) ◽  
pp. 8769-8774 ◽  
Author(s):  
Gustavo F. Velardez ◽  
Juan C. Ferrero ◽  
J. Alberto Beswick ◽  
Jean Pierre Daudey
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Acid Water ◽  
Ab Initio Study ◽  
Bonded Complexes ◽  
Hydrogen Bonded

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.

scholarly journals Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4)

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1042 ◽  
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Boron Atom ◽  
Electrostatic Potentials ◽  
Binding Energies ◽  
The Other ◽  
Ab Initio Methods ◽  
Molecular Electrostatic Potentials ◽  
Optimized Geometries

In this work, we study the interactions between adamantane-like structures B4X6 with X = {CH2, NH, O ; SiH2, PH, S} and dihydrogen molecules above the Boron atom, with ab initio methods based on perturbation theory (MP2/aug-cc-pVDZ). Molecular electrostatic potentials (MESP) for optimized B4X6 systems, optimized geometries, and binding energies are reported for all B4X6:nH2 (n = 1–4) complexes. All B4X6:nH2 (n = 1–4) complexes show attractive patterns, with B4O6:nH2 systems showing remarkable behavior with larger binding energies and smaller B···H2 distances as compared to the other structures with different X.

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