3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study
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Sulochana Bhalekar
Abstract
Density functional theory (DFT) and time-dependent DFT computations were employed to examine linear and nonlinear optical (NLO) characteristics of (E)-4- ((1,1-dioxido-3-oxobenzo[b]thiophen-2(3H)-ylidene) ethyl)-1-phenyl-1H-pyrazol-5 (4H)-one derived styryl dyes. NLO properties were computed using the two different global hybrid functionals B3LYP, BHandHLYP and three range separated hybrid functionals CAM B3LYP, wB97, wB97X and wB97XD with the basis sets 6-311 ++G(d,p), cc-pVDZ and cc-pVTZ. The compounds shows higher values of dipole moment around 8-9 Debye than the other compounds. They show higher values of α0, ß0 and γ0 values. The values of γ0 are around 204-544 × 10−36 e.s.u. with the method, B3LYP/6-311++G(d, p). We have calculated the mean absolute error (MAE) for dipole moment, α0, ß0 and γ0 values. It is observed that MAE is less (0.89) for wB97/6-311++G(d,p) which indicates that wB97 is the most suited functional for all three compounds. Chemical stability and reactivity of these dyes were studied using electrophilicity index and chemical hardness and hyperhardness.
Abstract
Density functional theory (DFT) and time-dependent DFT computations were employed to examine linear and nonlinear optical (NLO) characteristics of (E)-4- ((1,1-dioxido-3-oxobenzo[b]thiophen-2(3H)-ylidene) ethyl)-1-phenyl-1H-pyrazol-5 (4H)-one derived styryl dyes. NLO properties were computed using the two different global hybrid functionals B3LYP, BHandHLYP and three range separated hybrid functionals CAM B3LYP, wB97, wB97X and wB97XD with the basis sets 6-311 ++G(d,p), cc-pVDZ and cc-pVTZ. The compounds shows higher values of dipole moment around 8-9 Debye than the other compounds. They show higher values of α0, ß0 and γ0 values. The values of γ0 are around 204-544 × 10−36 e.s.u. with the method, B3LYP/6-311++G(d, p). We have calculated the mean absolute error (MAE) for dipole moment, α0, ß0 and γ0 values. It is observed that MAE is less (0.89) for wB97/6-311++G(d,p) which indicates that wB97 is the most suited functional for all three compounds. Chemical stability and reactivity of these dyes were studied using electrophilicity index and chemical hardness and hyperhardness.
Kapitel in diesem Buch
- 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
Kapitel in diesem Buch
- 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
