Erratum: “The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions” [J. Chem. Phys. 115, 5498 (2001)]

2002 ◽  
Vol 116 (4) ◽  
pp. 1748-1748 ◽  
Author(s):  
Magdalena Pecul ◽  
Joanna Sadlej ◽  
Jerzy Leszczynski
Keyword(s):  
Hydrogen Bond ◽  
Van Der Waals ◽  
Chem Phys ◽  
Coupling Constants ◽  
Van Der Waals Interactions

Competition and cooperativity of hydrogen-bonding and tetrel-bonding interactions involving triethylene diamine (DABCO), H2O and CO2 in air

2020 ◽  
Vol 44 (6) ◽  
pp. 2328-2338 ◽  
Author(s):  
Jianming Yang ◽  
Qinwei Yu ◽  
Fang-Ling Yang ◽  
Ka Lu ◽  
Chao-Xian Yan ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Tetrel Bond

Triethylene diamine (DABCO) can interact with H2O and CO2 in air to form dimeric and trimeric complexes via hydrogen bond, tetrel bond as well as van der Waals interactions.

A Learning Method for Predicting the Binding Strength in RNA-Protein Complexes

2014 ◽  
Vol 644-650 ◽  
pp. 5291-5294
Author(s):  
Tong Wang ◽  
Jian Xin Xue ◽  
Tian Xia
Keyword(s):  
Hydrogen Bond ◽  
Protein Binding ◽  
Rna Binding ◽  
Protein Complexes ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Protein Binding Sites ◽  
Binding Strength ◽  
Rna Protein Complexes ◽  
Score Matrix

Hydrogen bond and van der Waals interactions between protein and RNA are important. We have developed a set of algorithms for predicting RNA-Protein binding strength by analyzing hydrogen bond and van der Waals interactions between protein and RNA. Firstly, we must identify the RNA-Protein binding sites. In this study, we use features including Pseudo Position-Specific Score Matrix (PsePSSM) computed by PSI-BLAST and Dipeptide Composition (DC) as feature vectors. Then, the classifier is employed to identify the residues that interact with RNA in RNA-binding protein. Then, take into account the number of amino acids hydrogen bonding and van der Waals forces to any nucleotide, the binding strength is calculated. Finally, fuzzy sets method is adopted to predict the binding strength is strong or weak. Our experiments show that the above methods are used effectively to deal with this complicated problem of predicting RNA-protein binding strength.

Proton and fluorine magnetic resonance studies of some benzoyl fluoride derivatives. Sensitivity of the fluorine shifts to intramolecular van der Waals interactions and steric effects

1977 ◽  
Vol 55 (22) ◽  
pp. 3936-3941 ◽  
Author(s):  
Ted Schaefer ◽  
Kirk Marat ◽  
Kalvin Chum ◽  
Alexander F. Janzen
Keyword(s):  
Magnetic Resonance ◽  
Van Der Waals ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Van Der Waals Interactions ◽  
Proton Proton ◽  
Out Of Plane ◽  
Spin Coupling Constants ◽  
The Individual ◽  
Spin Spin Coupling

The syntheses and the analyses of the high resolution proton and fluorine magnetic resonance spectra of the 3-fluoro-4-methyl-, 2-fluoro-5-chloro-, 2-fluoro-6-chloro-, 2,6-difluoro-, and of the pentafluorobenzoyl fluorides are reported. The spin–spin coupling constants over five bonds between the sidechain fluorine-19 and the ring protons are sensitive to intrinsic substituent perturbations. Their use in the deduction of conformational preferences is much more problematical than is the use of the corresponding proton–proton couplings in benzaldehyde derivatives. The 2-fluoro-6-chloro compound is nonplanar, as indicated by a finite magnitude of the long-range proton–fluorine coupling over six bonds. The nonplanarity is also indicated by a comparison of the through-space fluorine–fluorine coupling to those in the other compounds. The chemical shift of the sidechain fluorine moves to low field by over 35 ppm as the size of the two ortho substituents increases. The individual shifts are discussed in terms of intramolecular van der Waals interactions and of out-of-plane twisting of the COF group.

scholarly journals Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

2018 ◽  
Author(s):  
Julien Claudot ◽  
Won June Kim ◽  
Anant Dixit ◽  
Hyungjun Kim ◽  
Tim Gould ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Chem Phys ◽  
Binding Energies ◽  
Van Der Waals Interactions ◽  
Density Functionals ◽  
Many Body ◽  
Blind Test ◽  
Molecular Systems ◽  
Test Sets ◽  
The Many

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor <i>et al.</i>'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.<br><br>Published as <i>J. Chem. Phys.</i> <b>148</b>, 064112 (2018)<br>

Publisher's Note: “Density, structure, and dynamics of water: The effect of van der Waals interactions” [J. Chem. Phys. 134, 024516 (2011)]

2011 ◽  
Vol 134 (5) ◽  
pp. 059901 ◽  
Author(s):  
Jue Wang ◽  
G. Román-Pérez ◽  
Jose M. Soler ◽  
Emilio Artacho ◽  
M.-V. Fernández-Serra
Keyword(s):  
Van Der Waals ◽  
Chem Phys ◽  
Van Der Waals Interactions ◽  
Density Structure ◽  
Structure And Dynamics

Self-Organization of 2,5-Di-n-Alkoxy-1,4-benzoquinones in the Solid State:  Molecular Recognition Involving Intermolecular Dipole−Dipole, Weak C−H···OC Hydrogen Bond and van der Waals Interactions

1996 ◽  
Vol 8 (5) ◽  
pp. 1092-1105 ◽  
Author(s):  
Erik M. D. Keegstra ◽  
Valentijn van der Mieden ◽  
Jan W. Zwikker ◽  
Leonardus W. Jenneskens ◽  
Arie Schouten ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Molecular Recognition ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Self Organization

Solvent-induced changes in 2J(H, F) for fluoroform via van der Waals interactions. Non-contact contributions to spin–spin coupling constants involving a proton?

1979 ◽  
Vol 57 (14) ◽  
pp. 1877-1880 ◽  
Author(s):  
Ted Schaefer ◽  
Harold M. Hutton ◽  
Salman R. Salman
Keyword(s):  
Van Der Waals ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Van Der Waals Interactions ◽  
Spin Orbital ◽  
Orbital Contribution ◽  
Solvent Interactions ◽  
Spin Coupling Constants ◽  
Induced Changes ◽  
Spin Spin Coupling

The spin–spin coupling between the proton and the fluorine nuclei, 2J, in fluoroform varies by 1% in a range of solvents. It is argued that 2J decreases algebraically as the van der Waals solute–solvent interactions increase in magnitude. Such a decrease is also observed for coupling constants which likely contain a substantial positive orbital contribution. If the van der Waals interactions perturb the spin–orbital term in J, then 2J in fluoroform may well contain orbital contributions, as recently calculated for 2J in methyl fluoride. In that event, the large discrepancies between observed 2J(H,F) values and those calculated by semiempirical theories of the contact term may be partially attributed to the neglect of orbital terms.

1-Benzoyl-3-[(2-benzylsulfanyl)phenyl]thiourea

2012 ◽  
Vol 68 (12) ◽  
pp. o485-o487 ◽  
Author(s):  
Tirtha Bhattacharjee ◽  
Prasanta Gogoi ◽  
Vedavati G. Puranik ◽  
Rupesh L. Gawade ◽  
Pranjit Barman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Van Der Waals ◽  
Membered Ring ◽  
Van Der Waals Interactions ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C

In the title compound, C21H18N2OS2, a strong intramolecular N—H...O hydrogen bond [N...O = 2.642 (3) Å] between the amide N atom and the benzoyl O atom forms an almost planar six-membered ring in the central part of the molecule. In the crystal, molecules are packed through weak N—H...S interactions. Intra- and intermolecular hydrogen bonds and van der Waals interactions are the stabilizing forces for the crystal structure.

Sign in / Sign up

Export Citation Format

Share Document