An Electrostatic Model for the Frequency Shifts in the Carbonmonoxy Stretching Band of Myoglobin:  Correlation of Hydrogen Bonding and the Stark Tuning Rate

2002 ◽  
Vol 124 (44) ◽  
pp. 13271-13281 ◽  
Author(s):  
Stefan Franzen
Keyword(s):  
Hydrogen Bonding ◽  
Electrostatic Model ◽  
Frequency Shifts ◽  
Tuning Rate

Anion-molecule complexes in solution. II. The complexing of halide ions with acetylated β-D-glucopyranosyl derivatives

1968 ◽  
Vol 46 (20) ◽  
pp. 3263-3274 ◽  
Author(s):  
J. S. Martin ◽  
Jun-Ichi Hayami ◽  
R. U. Lemieux
Keyword(s):  
Hydrogen Bonding ◽  
Equilibrium Constants ◽  
Strong Dependence ◽  
Electrostatic Model ◽  
Halide Ions ◽  
Pyranose Ring

Tetra-O-acetyl-β-D-glucopyranosyl halides and phenoxides in solution in acetonitrile showed a specific deshielding of H-1, H-3, and H-5 on addition of tetraethylammonium halides. The shifts and equilibrium constants increased as the anion radius decreased. The ortho hydrogens of the phenoxide aglucons were also significantly deshielded. The strong dependence of the equilibrium constants of the phenoxide compounds on p-substituents indicated considerable involvement of the phenyl groups in a specific conformation. A simple electrostatic model was successful in correlating the energies and predicting the structures of the complexes. It was not necessary to postulate specific hydrogen bonding to account for association of the anion with an electrophilic region of the molecule. The calculations required specific orientations of acetoxy groups with respect to the pyranose ring which are consistent with those of related studies. In favorable circumstances, the method may be used as a probe for electrophilic regions in molecules.

Theoretical studies of vibrational frequency shifts upon hydrogen bonding. The carbonyl stretching mode in complexes of formaldehyde

1988 ◽  
Vol 84 (7) ◽  
pp. 893 ◽  
Author(s):  
Xiao Q. Lewell ◽  
Ian H. Hillier ◽  
Martin J. Field ◽  
Jeffrey J. Morris ◽  
Peter J. Taylor
Keyword(s):  
Hydrogen Bonding ◽  
Vibrational Frequency ◽  
Theoretical Studies ◽  
Frequency Shifts ◽  
Vibrational Frequency Shifts

scholarly journals Combined Covalent-Electrostatic Model of Hydrogen Bonding Improves Structure Prediction with Rosetta

2015 ◽  
Vol 11 (2) ◽  
pp. 609-622 ◽  
Author(s):  
Matthew J. O’Meara ◽  
Andrew Leaver-Fay ◽  
Michael D. Tyka ◽  
Amelie Stein ◽  
Kevin Houlihan ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Structure Prediction ◽  
Electrostatic Model

Infrared frequency shifts of phenol due to hydrogen bonding with substituted aromatics

1967 ◽  
Vol 32 (9) ◽  
pp. 2803-2806 ◽  
Author(s):  
Eiji Osawa ◽  
Tokinobu Kato ◽  
Zenichi Yoshida
Keyword(s):  
Hydrogen Bonding ◽  
Frequency Shifts

Carbon-donated hydrogen bonding: Electrostatics, frequency shifts, directionality, and bifurcation

2008 ◽  
Vol 108 (15) ◽  
pp. 2914-2923 ◽  
Author(s):  
Katherine Compaan ◽  
Robert Vergenz ◽  
Paul Von Rague Schleyer ◽  
Isis Arreguin
Keyword(s):  
Hydrogen Bonding ◽  
Frequency Shifts

scholarly journals Vibrational Stark Fields in Carboxylic Acid Dimers

2022 ◽  
Author(s):  
Manjusha Boda ◽  
G Naresh Patwari
Keyword(s):  
Carboxylic Acid ◽  
Electric Field ◽  
Secondary Effects ◽  
Frequency Shifts ◽  
Tuning Rate ◽  
Double Proton Transfer ◽  
Stabilization Energies ◽  
Stretching Vibrations ◽  
The Difference ◽  
Weakly Dependent

Carboxylic acids form exceptionally stable dimers and have been used to model proton and double proton transfer processes. The stabilization energies of the carboxylic acid dimers are very weakly dependent on the nature of the substitution. However, the electric field experienced by the OH group of a particular carboxylic acid is dependent more on the nature of the substitution on the dimer partner. In general, the electric field was higher when the partner was substituted with electron-donating group and lower with electron-withdrawing substituent on the partner. The Stark tuning rate (∆μ) of the O–H stretching vibrations calculated at the MP2/aug-cc-pVDZ level was found to be weakly dependent on the nature of substitution on the carboxylic acid. The average Stark tuning rate of O–H stretching vibrations of a particular carboxylic acid when paired with other acids was 5.7 cm–1 (MV cm–1)–1, while the corresponding average Stark tuning rate of the partner acids due to a particular carboxylic acid was 21.9 cm–1 (MV cm–1)–1. The difference in the Stark tuning rate is attributed to the primary and secondary effects of substitution on the carboxylic acid. The average Stark tuning rate for the anharmonic O–D frequency shifts is about 40-50% higher than the corresponding harmonic O–D frequency shifts calculated at B3LYP/aug-cc-pVDZ level, much greater than the typical scaling factors used, indicating the strong anharmonicity of O–H/O–D oscillators in carboxylic acid dimers. Finally, the linear correlation observed between pKa and the electric field was used to estimate the pKa of fluoroformic acid to be around 0.9.

An Infra-Red Study of the Association of Diazoaminobenzene

1960 ◽  
Vol 13 (2) ◽  
pp. 230
Author(s):  
LK Dyall
Keyword(s):  
Hydrogen Bonding ◽  
Equilibrium Constant ◽  
Linear Relation ◽  
Intramolecular Hydrogen Bonding ◽  
Dimer Formation ◽  
Frequency Shifts ◽  
Infra Red ◽  
Intramolecular Hydrogen

The infra-red spectrum of diazoaminobenzene reveals that dimeric association occurs through hydrogen bonding. In tetrachloroethylene solution, the equilibrium constant for dimer formation is found to be 1.2�0.2 1 mol-1. The effects of various solvents on the free N-H stretching frequency have been examined, and the frequency shifts are linearly related to those reported by Bellamy and Hallam (1959) for pyrrole. A linear relation of this type is also found for %nitroaniline, and confirms that there is no significant intramolecular hydrogen bonding in this compound.

Accurate prediction of mutation-induced frequency shifts in chlorophyll proteins with a simple electrostatic model

2021 ◽  
Vol 155 (15) ◽  
pp. 151102
Author(s):  
Amit Srivastava ◽  
Safa Ahad ◽  
Jacob H. Wat ◽  
Mike Reppert
Keyword(s):  
Accurate Prediction ◽  
Electrostatic Model ◽  
Frequency Shifts

X-Ray Photoelectron Spectra of Aluminum Oxides: Structural Effects on the “Chemical Shift”

1973 ◽  
Vol 27 (1) ◽  
pp. 1-5 ◽  
Author(s):  
James R. Lindsay ◽  
Harry J. Rose ◽  
William E. Swartz ◽  
Plato H. Watts ◽  
Kenneth A. Rayburn
Keyword(s):  
Hydrogen Bonding ◽  
Binding Energy ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Electrostatic Model ◽  
Structural Effects ◽  
Aluminum Oxides ◽  
X Ray ◽  
Structural Differences ◽  
Core Electrons

The aluminum (2p) electron spectra of several anhydrous and “hydrous” aluminum oxides have been recorded, and the binding energies have been measured. A simple electrostatic model is employed to explain the observed shift in binding energy and relate it to differences in structure and hydrogen bonding. Two conclusions can be drawn: structural differences must be considered when interpreting photoelectron spectra for inorganic crystalline substances; and hydrogen bonding with anions may have a measurable effect on the binding energy of core electrons of the cations.

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