Synthesis, crystal and molecular structure studies and dft calculations of phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate; two new quinoline-2 carboxylic derivatives

Fazal, E. and Jasinski, J. P. and Anderson, B. J. and Kaur, M. and Nagarajan, S. and Sudha, B. S. (2015) Synthesis, crystal and molecular structure studies and dft calculations of phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate; two new quinoline-2 carboxylic derivatives. CRYSTALS, 5 (1). pp. 100-115. ISSN 2073-4352

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Official URL: https://doi.org/10.3390/cryst5010100

Abstract

The crystal and molecular structures of the title compounds, phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate, two new derivatives of quinolone-2-carboxylic acid, are reported and confirmed by single crystal X-ray diffraction and spectroscopic data. Compound (I), C16H11NO2, crystallizes in the monoclinic space group P2(1/c), with 8 molecules in the unit cell. The unit cell parameters are a = 14.7910(3) angstrom; b = 5.76446(12) angstrom; c = 28.4012(6) angstrom; beta = 99.043(2)degrees; V = 2391.45(9) angstrom(3). Compound (II), C17H13NO5, crystallizes in the monoclinic space group P2(1/n) with 4 molecules in the unit cell. The unit cell parameters are a = 9.6095(3) angstrom; b = 10.8040(3) angstrom; c = 13.2427(4) angstrom; beta = 102.012(3)degrees; V = 1344.76(7) angstrom(3). Density functional theory (DFT) geometry optimized molecular orbital calculations were performed and frontier molecular orbitals of each compound are displayed. Correlation between the calculated molecular orbital energies (eV) for the surfaces of the frontier molecular orbitals to the electronic excitation transitions from the absorption spectra of each compound has been proposed. Additionally, similar correlations observed among six closely related compounds examining small structural differences to their frontier molecular orbital surfaces and from their DFT molecular orbital energies, provide further support for the suggested assignments of the title compounds.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Yuvaraj college > Chemistry
Depositing User: Shrirekha N
Date Deposited: 13 Jun 2019 10:33
Last Modified: 13 Jun 2019 10:33
URI: http://eprints.uni-mysore.ac.in/id/eprint/2775

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