Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
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Cemal Parlak
,
Berna Sümeyra Atan
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 and MP2 method with 6–311+G(3df,p) and aug-cc-pVDZ basis sets. The present study aims to investigate the halogen and medium effects on the conformational stability, structural parameter, dipole moment, carbonyl stretching frequency, frontier molecular orbitals, band gap, absorption band and density of states. Carbonyl stretching frequencies were evaluated with some solvent models. All results will be useful for further analysis of halogen-substituted benzaldehydes.
Acknowledgments
Authors acknowledge Fencluster system and Scientific Research Projects Coordination Unit of Ege University (Project No: FGA-2019-20390).
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Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
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© 2019 Walter de Gruyter GmbH, Berlin/Boston
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Articles in the same Issue
- Frontmatter
- Reviews
- A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3,5-dinitropyridine with piperidine
- Review of research of nanocomposites based on graphene quantum dots
- Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering
- Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR and molecular docking in the treatment of type 2 diabetes
- Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
- Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
