scholarly journals Computational Study of Hydrogen Bond Interactions in Water Cluster–Organic Molecule Complexes

2021 ◽  
Vol 125 (16) ◽  
pp. 3369-3377
Author(s):  
Eduardo Romero-Montalvo ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bond ◽  
Water Cluster ◽  
Organic Molecule ◽  
Computational Study ◽  
Hydrogen Bond Interactions

scholarly journals Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

2021 ◽  
Author(s):  
Eduardo Romero-Montalvo ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Water Clusters ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Structural Features ◽  
Binding Energies ◽  
Small Water ◽  
Hydrogen Bond Interactions

We present a computational study analyzing the noncovalent interactions occurring in complexes formed between small water clusters and selected organic molecules. We used DLPNO-CCSD(T)/CBS to calculate the binding energies (BEs) of these complexes. We subsequently analyzed the BEs in terms of the structural features of the found noncovalent interactions.

scholarly journals Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

2021 ◽  
Author(s):  
Eduardo Romero-Montalvo ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Water Clusters ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Structural Features ◽  
Binding Energies ◽  
Small Water ◽  
Hydrogen Bond Interactions

We present a computational study analyzing the noncovalent interactions occurring in complexes formed between small water clusters and selected organic molecules. We used DLPNO-CCSD(T)/CBS to calculate the binding energies (BEs) of these complexes. We subsequently analyzed the BEs in terms of the structural features of the found noncovalent interactions.

Unusual cocrystals made of a Schiff base metal complex and an organic molecule – Close-packing vs. hydrogen bond interactions

2014 ◽  
Vol 1072 ◽  
pp. 129-136 ◽  
Author(s):  
Elena A. Buvaylo ◽  
Vladimir N. Kokozay ◽  
Katia Rubini ◽  
Olga Yu. Vassilyeva ◽  
Brian W. Skelton
Keyword(s):  
Hydrogen Bond ◽  
Schiff Base ◽  
Metal Complex ◽  
Base Metal ◽  
Organic Molecule ◽  
Close Packing ◽  
Hydrogen Bond Interactions

Stacked Naphthyls and Weak Hydrogen-Bond Interactions Govern the Conformational Behavior of P-Resolved Cyclic Phosphonamides: A Combined Experimental and Computational Study

2014 ◽  
Vol 79 (22) ◽  
pp. 11101-11109 ◽  
Author(s):  
Maria Annunziata M. Capozzi ◽  
Francesco Capitelli ◽  
Andrea Bottoni ◽  
Matteo Calvaresi ◽  
Cosimo Cardellicchio
Keyword(s):  
Hydrogen Bond ◽  
Computational Study ◽  
Conformational Behavior ◽  
Weak Hydrogen Bond ◽  
Hydrogen Bond Interactions

scholarly journals Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 19 ◽  
Author(s):  
Yaping Tao ◽  
Ligang Han ◽  
Andong Sun ◽  
Kexi Sun ◽  
Qian Zhang ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Computational Study ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Dispersion Energy ◽  
Monoclinic Crystal ◽  
Hydrogen Bond Interactions ◽  
Calculation Results ◽  
Reduced Density Gradient ◽  
Reduced Density

Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. The dispersion energy dominates in crystal packing. To better understand the properties of matc, electrostatic potential (ESP) and frontier molecular orbitals (FMO) were also calculated and discussed. Experimental and calculation results suggested that amino and carboxyl groups can participate in various inter- and intra-interactions.

scholarly journals Bis[2-(2-hydroxymethyl)pyridine-κ2N,O](pivalato-κO)copper(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1055-m1055 ◽  
Author(s):  
M. Mobin Shaikh ◽  
Veenu Mishra ◽  
Priti Ram ◽  
Anil Birla
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Pyridine Ligands ◽  
Hydrogen Bond Interactions ◽  
Distorted Octahedral

The structure of the centrosymmetric title complex, [Cu(C5H9O2)2(C6H7NO)2], has the CuIIatom on a centre of inversion. The CuIIatom is six-coordinate with a distorted octahedral geometry, defined by the N and O atoms of the chelating 2-(2-hydroxymethyl)pyridine ligands and two carboxylate O atoms from two monodentate pivalate ions. The crystal packing is stabilized by intermolecular C—H...O and intramolecular O—H...O hydrogen-bond interactions.

Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic acid–N′-(propan-2-ylidene)nicotinohydrazide (1/1)

2012 ◽  
Vol 68 (9) ◽  
pp. o335-o337 ◽  
Author(s):  
Saul H. Lapidus ◽  
Andreas Lemmerer ◽  
Joel Bernstein ◽  
Peter W. Stephens
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Powder Diffraction ◽  
Supramolecular Assembly ◽  
Covalent Bond ◽  
Analytical Tool ◽  
Powder Diffraction Data ◽  
Dihydroxybenzoic Acid ◽  
Bond Forming ◽  
Hydrogen Bond Interactions

A further example of using a covalent-bond-forming reaction to alter supramolecular assembly by modification of hydrogen-bonding possibilities is presented. This concept was introduced by Lemmerer, Bernstein & Kahlenberg [CrystEngComm(2011),13, 55–59]. The title structure, C9H11N3O·C7H6O4, which consists of a reacted niazid molecule,viz.N′-(propan-2-ylidene)nicotinohydrazide, and 2,4-dihydroxybenzoic acid, was solved from powder diffraction data using simulated annealing. The results further demonstrate the relevance and utility of powder diffraction as an analytical tool in the study of cocrystals and their hydrogen-bond interactions.

scholarly journals Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent

2016 ◽  
Vol 18 (27) ◽  
pp. 18145-18160 ◽  
Author(s):  
Claire R. Ashworth ◽  
Richard P. Matthews ◽  
Tom Welton ◽  
Patricia A. Hunt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Hydrogen Bond Interactions

Computational analysis indicates flexibility and diversity in the hydrogen bonding, but limited charge delocalisation, within the choline chloride–urea eutectic.

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

Sign in / Sign up

Export Citation Format

Share Document