Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates
| Autor: | Eugene Goremychkin, Jarosław J. Panek, Peter M. Tolstoy, Aleksander Filarowski, Kinga Jóźwiak, Aneta Jezierska, Ilya G. Shenderovich |
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| Rok vydání: | 2020 |
| Předmět: |
Steric effects
Car–Parrinello molecular dynamics Magnetic Resonance Spectroscopy Phthalic Acids proton dynamics Pharmaceutical Science Molecular Dynamics Simulation Spectrum Analysis Raman DFT Article Analytical Chemistry lcsh:QD241-441 Molecular dynamics lcsh:Organic chemistry Drug Discovery Non-covalent interactions IINS Physics::Chemical Physics Physical and Theoretical Chemistry Raman Density Functional Theory chemistry.chemical_classification Quantitative Biology::Biomolecules Hydrogen bond Organic Chemistry Intermolecular force Hydrogen Bonding carboxyl group Nitro Compounds NMR chemistry Chemistry (miscellaneous) Chemical physics Intramolecular force IR Molecular Medicine Density functional theory Protons CPMD |
| Zdroj: | Molecules Molecules, Vol 25, Iss 4720, p 4720 (2020) Volume 25 Issue 20 |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules25204720 |
| Popis: | Noncovalent interactions are among the main tools of molecular engineering. Rational molecular design requires knowledge about a result of interplay between given structural moieties within a given phase state. We herein report a study of intra- and intermolecular interactions of 3-nitrophthalic and 4-nitrophthalic acids in the gas, liquid, and solid phases. A combination of the Infrared, Raman, Nuclear Magnetic Resonance, and Incoherent Inelastic Neutron Scattering spectroscopies and the Car&ndash Parrinello Molecular Dynamics and Density Functional Theory calculations was used. This integrated approach made it possible to assess the balance of repulsive and attractive intramolecular interactions between adjacent carboxyl groups as well as to study the dependence of this balance on steric confinement and the effect of this balance on intermolecular interactions of the carboxyl groups. |
| Databáze: | OpenAIRE |
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