scholarly journals Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

2021 ◽  
Author(s):  
Alessio Melli ◽  
Vincenzo Barone ◽  
Cristina Puzzarini
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemistry ◽  
Test Case

Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces

2020 ◽  
Vol 22 (9) ◽  
pp. 4896-4904 ◽  
Author(s):  
V. N. Emel’yanenko ◽  
P. Stange ◽  
J. Feder-Kubis ◽  
S. P. Verevkin ◽  
R. Ludwig
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Quantum Chemistry ◽  
Intermolecular Interactions ◽  
Condensed Phase ◽  
Specific Role ◽  
Dispersion Interaction ◽  
Dispersion Forces ◽  
Related Compounds

Hydrogen bonding and dispersion interaction in liquid ibuprofen is analyzed by thermodynamic methods, infrared spectroscopy and quantum chemistry.

scholarly journals From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

2003 ◽  
Vol 119 (12) ◽  
pp. 5965-5980 ◽  
Author(s):  
A. Daniel Boese ◽  
Amalendu Chandra ◽  
Jan M. L. Martin ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Quantum Chemistry ◽  
Ab Initio

The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations

2017 ◽  
Vol 19 (35) ◽  
pp. 24179-24187 ◽  
Author(s):  
Kamal K. Mishra ◽  
Santosh K. Singh ◽  
Paulami Ghosh ◽  
Debashree Ghosh ◽  
Aloke Das
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Quantum Chemistry Calculations ◽  
Gas Phase Spectroscopy

Charge transfer interactions, along with electrostatic and polarization interactions, are important for the strength of hydrogen bonding when poorly electronegative atoms act as hydrogen bond acceptors.

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