Jozwiak, Kinga and Jezierska, Aneta and Panek, Jaroslaw J. and Goremychkin, Eugene A. and Tolstoy, Peter M. and Shenderovich, Ilya G. and Filarowski, Aleksander (2020) Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates. MOLECULES, 25 (20): 4720. ISSN , 1420-3049
Full text not available from this repository. (Request a copy)Abstract
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-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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INELASTIC NEUTRON-SCATTERING; MOLECULAR-ORBITAL METHODS; POLARIZED IR-SPECTRA; NMR CHEMICAL-SHIFTS; X-RAY-DIFFRACTION; INFRARED-SPECTRA; VIBRATIONAL-SPECTRA; CRYSTAL-STRUCTURES; ACETIC-ACID; AB-INITIO; proton dynamics; carboxyl group; CPMD; DFT; IINS; IR; Raman; NMR |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Mar 2021 07:57 |
| Last Modified: | 12 Mar 2021 07:57 |
| URI: | https://pred.uni-regensburg.de/id/eprint/43645 |
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