Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
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DOI: 10.1515/psr-2019-0140
Abstract: Conformers of 3-halogenobenzaldehydes (3HB, halogen atom: F [3FB], Cl [3CB] and Br [3BB]) in the gas phase and solutions were studied using density functional theory (DFT) and time dependent density functional theory (TDDFT), B3LYP functional… read more here.
Keywords: dft tddft; halogenobenzaldehydes dft; spectroscopic properties; properties halogenobenzaldehydes ... See more keywords