Hydrogen bonding in amylose/DMSO complexes studied by vibrational spectroscopy and density functional theory calculations

2009 ◽  
Vol 40 (9) ◽  
pp. 1110-1116 ◽  
Author(s):  
Alberto Milani ◽  
Nur Aiman Fadel ◽  
Luigi Brambilla ◽  
Mirella Del Zoppo ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Density functional theory calculations of hydrogen bonding energies of drug molecules

2006 ◽  
Vol 776 (1-3) ◽  
pp. 61-68 ◽  
Author(s):  
Laban Bondesson ◽  
Kurt V. Mikkelsen ◽  
Yi Luo ◽  
Per Garberg ◽  
Hans Ågren
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Drug Molecules

scholarly journals Structure and vibrational spectroscopy of methanesulfonic acid

2018 ◽  
Vol 5 (12) ◽  
pp. 181363 ◽  
Author(s):  
Lisha Zhong ◽  
Stewart F. Parker
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Linear Chain ◽  
Methanesulfonic Acid ◽  
Chain Structure ◽  
Trifluoromethanesulfonic Acid ◽  
Functional Theory

In this work, we have used a combination of vibrational spectroscopy (infrared, Raman and inelastic neutron scattering) and periodic density functional theory to investigate the structure of methanesulfonic acid (MSA) in the liquid and solid states. The spectra clearly show that the hydrogen bonding is much stronger in the solid than the liquid state. The structure of MSA is not known; however, mineral acids typically adopt a chain structure in condensed phases. A periodic density functional theory (CASTEP) calculation based on the linear chain structure found in the closely related molecule trifluoromethanesulfonic acid gave good agreement between the observed and calculated spectra, particularly with regard to the methyl and sulfonate groups. The model accounts for the large widths of the asymmetric S-O stretch modes; however, the external mode region is not well described. Together, these observations suggest that the basic model of four molecules in the primitive unit cell, linked by hydrogen bonding into chains, is correct, but that MSA crystallizes in a different space group than that of trifluoromethanesulfonic acid.

Impact of water on the hydrogen bonding between halide‐based ion‐pairs investigated by Raman scattering and density functional theory calculations

2019 ◽  
Vol 51 (1) ◽  
pp. 147-164 ◽  
Author(s):  
Deepak K. Pandey ◽  
Paridhi Sanchora ◽  
Debkumar Rana ◽  
Patrice Donfack ◽  
Arnulf Materny ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Raman Scattering ◽  
Density Functional ◽  
Ion Pairs ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Vibrational Spectroscopy and Density Functional Theory of Intermolecular Hydrogen Bonding in 2-Thiohydantoins

2010 ◽  
Author(s):  
Anamika Mishra ◽  
Vineet Gupta ◽  
Poonam Tandon ◽  
Ko-Ki Kunimoto ◽  
P. M. Champion ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Intermolecular Hydrogen Bonding ◽  
Functional Theory

scholarly journals Monitoring the Interaction of CO with Graphene Supported Ir Clusters by Vibrational Spectroscopy and Density Functional Theory Calculations

2018 ◽  
Vol 122 (8) ◽  
pp. 4281-4289 ◽  
Author(s):  
Heshmat Noei ◽  
Dirk Franz ◽  
Marcus Creutzburg ◽  
Patrick Müller ◽  
Konstantin Krausert ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory
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