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Molecular structure investigation of organic cocrystals of 1,10-phenanthroline-5,6-dione with aryloxyacetic acid: A combined experimental and theoretical study.
- Source :
-
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy . Nov2014, Vol. 132, p465-476. 12p. - Publication Year :
- 2014
-
Abstract
- Two organic cocrystals namely, 1,10-phenanthroline-5,6-dione:2-naphthoxyacetic acid [(phendione)(2-naa)] (1) and 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid [(phendione)(2-fpaa)] (2) were synthesized and studied by single crystal XRD, FT-IR, NMR, thermogravimetric, and powder X-ray diffraction analysis. The molecular properties of cocrystals were studied using density functional theory (DFT), basis set B3LYP/6-31G(d,p). Both cocrystals are stabilized through intermolecular hydrogen bonding (OH...N). The total electron density and molecular electrostatic potential surfaces of the cocrystals were constructed by NBO analysis using B3LYP/6-31G(d,p) method to display the electrostatic potential (electron + nuclei) distribution. The energy gap between HOMO and LUMO was measured for both cocrystals. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13861425
- Volume :
- 132
- Database :
- Academic Search Index
- Journal :
- Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 97045119
- Full Text :
- https://doi.org/10.1016/j.saa.2014.05.020