Can Quantum-Mechanical Calculations Yield Reasonable Estimates of Hydrogen-Bonding Acceptor Strength? The Case of Hydrogen-Bonded Complexes of Methanol

2011 ◽  
Vol 115 (47) ◽  
pp. 13975-13985 ◽  
Author(s):  
Mawa Koné ◽  
Bertrand Illien ◽  
Christian Laurence ◽  
Jérôme Graton
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Conformational and structural stability of the single molecule and hydrogen bonded clusters of para aminobenzoic acid in the gas and solution phases

CrystEngComm ◽  
2018 ◽  
Vol 20 (46) ◽  
pp. 7543-7555 ◽  
Author(s):  
Ian Rosbottom ◽  
Dimitrios Toroz ◽  
Robert B. Hammond ◽  
Kevin J. Roberts
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Structural Stability ◽  
Single Molecule ◽  
Building Blocks ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Aminobenzoic Acid ◽  
Cluster Stability ◽  
Hydrogen Bonded

The structures of α- and β-para aminobenzoic acid are deconstructed into their hydrogen bonding molecular structural building blocks, where they are analysed usingab initioquantum mechanical calculations of their conformation and cluster stability in solution.

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
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