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 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.

scholarly journals Chalcogen Bond versus Weak Hydrogen Bond: Changing Contributions in Determining the Crystal Packing of [1,2,5]-Chalcogenadiazole-Fused Tetracyanonaphthoquinodimethanes

2021 ◽  
Vol 03 (02) ◽  
pp. 090-096
Author(s):  
Yusuke Ishigaki ◽  
Kota Asai ◽  
Takuya Shimajiri ◽  
Tomoyuki Akutagawa ◽  
Takanori Fukushima ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Molecular Design ◽  
Crystal Packing ◽  
Cyano Group ◽  
Density Functional Theory Calculations ◽  
Weak Hydrogen Bond ◽  
Functional Theory ◽  
Chalcogen Bond ◽  
Thiadiazole Ring

The crystal structures of a series of tetracyanonaphthoquinodimethanes fused with a selenadiazole or thiadiazole ring revealed that their molecular packing is determined mainly by two intermolecular interactions: chalcogen bond (ChB) and weak hydrogen bond (WHB). ChB between Se and a cyano group dictates the packing of selenadiazole derivatives, whereas the S-based ChB is much weaker and competes with WHB in thiadiazole analogues. This difference can be explained by different electrostatic potentials as revealed by density functional theory calculations. A proper molecular design that weakens WHB can change the contribution of ChB in determining the crystal packing of thiadiazole derivatives.

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.

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