Polymorphism and hydrogen bonding in cinchomeronic acid: a variable temperature experimental and computational study

CrystEngComm ◽  
2008 ◽  
Vol 10 (10) ◽  
pp. 1404 ◽  
Author(s):  
Ivana Radosavljevic Evans ◽  
Judith A. K. Howard ◽  
John S. O. Evans ◽  
Stella R. Postlethwaite ◽  
Mark R. Johnson
Keyword(s):  
Hydrogen Bonding ◽  
Computational Study ◽  
Variable Temperature

scholarly journals Hydrogen bonding between ethynyl aromates and triethylamine: IR spectroscopic and computational study

2019 ◽  
Vol 209 ◽  
pp. 288-294 ◽  
Author(s):  
Danijela Bakarić ◽  
Josipa Alerić ◽  
Tijana Parlić-Risović ◽  
Jens Spanget-Larsen
Keyword(s):  
Hydrogen Bonding ◽  
Computational Study ◽  
Ir Spectroscopic

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

On hydrogen bonding in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) – variable temperature neutron single crystal and DFT study

2007 ◽  
Vol 222 (10) ◽  
Author(s):  
L'ubomír Smrčok ◽  
Paula M. Briggs Piccoli ◽  
A. J. Schultz ◽  
Mariana Sládkovičová ◽  
Pavel Mach
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Variable Temperature ◽  
Dft Study

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C−in the Gas Phase. An Experimental (FT-ICR) and Computational Study

2009 ◽  
Vol 113 (23) ◽  
pp. 6422-6429 ◽  
Author(s):  
Andrés Guerrero ◽  
Rebeca Herrero ◽  
Juan Z. Dávalos ◽  
Ivar Koppel ◽  
José-Luis M. Abboud ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Bonding Interactions ◽  
Ft Icr

Synthesis and variable-temperature FTIR study of five chiral liquid crystals induced by intermolecular hydrogen bonding

1995 ◽  
Vol 19 (6) ◽  
pp. 743-748 ◽  
Author(s):  
Yanqing Tian ◽  
Fengyu Su ◽  
Yingying Zhao ◽  
Xuyang Luo ◽  
Xinyi Tang ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Liquid Crystals ◽  
Variable Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
Ftir Study ◽  
Chiral Liquid Crystals
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