Thermodynamics of molecular association. VIII. Carbon tetrabromide/aromatic interactions

1974 ◽  
Vol 96 (17) ◽  
pp. 5368-5374 ◽  
Author(s):  
G. M. Janini ◽  
J. W. King ◽  
D. E. Martire
Keyword(s):  
Molecular Association ◽  
Carbon Tetrabromide ◽  
Aromatic Interactions

scholarly journals Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases

Pharmaceutics ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 734
Author(s):  
Aija Trimdale ◽  
Anatoly Mishnev ◽  
Agris Bērziņš
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Molecular Association ◽  
Hydroxyl Groups ◽  
Solid Phases ◽  
Solvent Molecules ◽  
Dynamics Simulations

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed by the diOHBAs. The crystal structure analysis showed that classical carboxylic acid homodimers and ring-like hydrogen bond motifs consisting of six diOHBA molecules are prominently present in almost all analyzed crystal structures. Both experimental spectroscopic investigations and molecular dynamics simulations indicated that the extent of intramolecular bonding between carboxyl and hydroxyl groups in solution has the most significant impact on the solid phases formed by the diOHBAs. Additionally, the extent of hydrogen bonding with solvent molecules and the mean lifetime of solute–solvent associates formed by diOHBAs and 2-propanol were also investigated.

scholarly journals Molecular association of normal alkanoic acids with their thallium(I) salts: a new homologous series of fatty acid metal soaps

1997 ◽  
Vol 38 (2) ◽  
pp. 361-372
Author(s):  
M Fernández-García ◽  
M V García ◽  
M I Redondo ◽  
J A Cheda ◽  
M Fernández-García ◽  
...  
Keyword(s):  
Fatty Acid ◽  
Homologous Series ◽  
Molecular Association ◽  
Alkanoic Acids ◽  
Metal Soaps

Biophysical and in silico investigations of the molecular association between a potent RNA polymerase inhibitor, thiolutin and human serum albumin

2020 ◽  
Vol 303 ◽  
pp. 112648 ◽  
Author(s):  
Md. Zahirul Kabir ◽  
Zineddine Benbekhti ◽  
Nor Farrah Wahidah Ridzwan ◽  
Rabiâa Merrouche ◽  
Noureddine Bouras ◽  
...  
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Rna Polymerase ◽  
Human Serum ◽  
In Silico ◽  
Molecular Association ◽  
Polymerase Inhibitor
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