Strong hydrogen bonding in the polyfluorides: ab initio calculations and a new method of preparing potassium hydrogendifluoride

1981 ◽  
pp. 1219 ◽  
Author(s):  
James H. Clark ◽  
John Emsley ◽  
Deborah J. Jones ◽  
Richard E. Overill
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
New Method

N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding-Electrochemical Study and Ab Initio Calculations

2016 ◽  
Vol 3 (7) ◽  
pp. 1133-1141 ◽  
Author(s):  
Marta Feroci ◽  
Isabella Chiarotto ◽  
Francesca D'Anna ◽  
Fabrizio Gala ◽  
Renato Noto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heterocyclic Carbenes ◽  
Electrochemical Study

scholarly journals Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements

ChemistryOpen ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 161-168 ◽  
Author(s):  
Enzo Cadoni ◽  
Giulio Ferino ◽  
Patrizia Pitzanti ◽  
Francesco Secci ◽  
Claudia Fattuoni ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray

A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials

2000 ◽  
Vol 104 (3-4) ◽  
pp. 174-178 ◽  
Author(s):  
Fabienne Alary ◽  
Romuald Poteau ◽  
Jean-Louis Heully ◽  
Jean-Claude Barthelat ◽  
Jean-Pierre Daudey
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
New Method ◽  
Effective Group ◽  
Chemical Groups

scholarly journals Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

2020 ◽  
Author(s):  
Yanfei Guan ◽  
Connor Coley ◽  
Haoyang wu ◽  
Duminda Ranasinghe ◽  
esther heid ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Molecules ◽  
New Method ◽  
Quantum Mechanical ◽  
Substitution Reactions ◽  
Reactivity Descriptor ◽  
Constrained Model

<div> <div> <div> <p>We introduce a new method that combines machine-learned reaction representation with selected quantum mechanical descriptors to predict regio-selectivity in general substitution reactions. We construct a reactivity descriptor database based on ab initio calculations of 130k organic molecules, and train a multi-task constrained model to calculate demanded descriptors on-the-fly. </p> </div> </div> </div>

Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]- P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives

2005 ◽  
Vol 60 (1) ◽  
pp. 67-74 ◽  
Author(s):  
Khodayar Gholivand ◽  
Zahra Shariatinia ◽  
Mehrdad Pourayoubi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Characterization ◽  
Crystalline Lattice ◽  
Independent Molecule ◽  
Nmr Data ◽  
Independent Molecules

Some new N-benzyl phosphoramidic acid (4-methylphenyl)ester derivatives were synthesized and characterized by 1H, 13C, 31P NMR and IR spectroscopy and elemental analysis. The structure of [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2 (2) was investigated. This compound exists in polymeric zigzag chains in the crystalline lattice produced by hydrogen bonding built from two alternating independent molecules. NMR data indicate two diastereotopic p-cresol groups as confirmed by Xray crystallography. Ab initio calculations were performed on the geometry of compound 2 at the UHF/6-311G** and B3LYP/6-311G** levels. The optimized structure of each independent molecule contains two different p-cresol groups, in agreement with the experimental results.

Ab Initio Calculations of Supramolecular Recognition Modes. Cyclic versus Noncyclic Hydrogen Bonding in the Formic Acid/Formamide System

1994 ◽  
Vol 98 (26) ◽  
pp. 6459-6467 ◽  
Author(s):  
Thomas Neuheuser ◽  
Bernd A. Hess ◽  
Christiane Reutel ◽  
Edwin Weber
Keyword(s):  
Hydrogen Bonding ◽  
Formic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio
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