Solvation and Aggregation of Meta-aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

Gaines, Etienne; Tommaso, Devis Di

doi:10.20944/preprints201801.0069.v1

Search citation statements

Order By: Relevance

Paper Sections

Select...

Free Energies Of Association In Solution1

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2019

2023

Publication Types

Select...

Article2

Relationship

Self Cite1

Independent1

Authors

Journals

Cited by 2 publications

(1 citation statement)

References 14 publications

(20 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This approach is questionable because the translational and rotational contributions are unlikely to be valid in solution, and it should only be applied when stationary points in the solution do not correspond to stationary points in the gas-phase. 61…”

Section: Free Energies Of Association In Solutionmentioning

confidence: 99%

Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry

Redivo

Anastasiadi

Pividori

et al. 2019

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Free Energies Of Association In Solutionmentioning

confidence: 99%

Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry

Redivo

Anastasiadi

Pividori

et al. 2019

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs

Wang

Huang

et al. 2023

Crystals

View full text Add to dashboard Cite

To better understand and control the crystallization of different polymorphs, a comprehensive crystal structure analysis was conducted by using fluralaner as a model compound, and the thermodynamic stability, phase transformation, and selective nucleation mechanisms were studied. Various analytical techniques such as powder X-ray diffraction, thermal analysis, and FT-IR spectra were used to comprehensively characterize Form I, Form Ⅱ, and Form III of fluralaner, and it was found that there is structural similarity between Form I and Form III, which was further confirmed by single crystal X-ray diffraction. However, it was found that Form Ⅱ had unique molecular conformation and packing pattern. The lattice energy was calculated by Materials Studio 7.0 and the thermodynamic stability of three forms was explored by phase transformation experiments, which suggested that the order of thermodynamic stability was Form Ⅱ > Form I > Form III. The selective nucleation of Form I and Form III with similar structure was studied through FT-IR spectra and molecular dynamics simulations. The results indicated that the addition of n-hexane may hinder the solute–solute interaction in the solution, thus resulting in the nucleation of different polymorphs.

show abstract

Solvation and Aggregation of Meta-aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

Abstract: Meta-aminobenzoic acid, an important model system in the study of polymorphism and 9 crystallization of active pharmaceutical ingredients, exist in water in both the nonionic (mABA) and 10 zwitterionic (mABA ± ) forms. However, the constituent molecules of the polymorph that crystallizes

Cited by 2 publications

References 14 publications

Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry

Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry

Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs

Contact Info

Product

Resources

About