1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
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Cemal Parlak
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.
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.
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
