Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach

Kurt, Mustafa; Sas, E.B.; Can, Muzaffer; Okur, Salih; İçli, Sıddık; Demiç, Şerafettin; Karabacak, M.; Jayavarthanan, T.; Sundaraganesan, N.

doi:10.1016/j.saa.2015.07.058

Cited by 12 publications

(5 citation statements)

References 36 publications

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“…Both HOMO and LUMO are the main orbitals that take part in chemical stability. The HOMO-LUMO energies are computed at B3LYP/6-311G(d) level of theory [46]. These orbitals play an important role in the electric properties and determine the way the molecule interacts with other species.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Synthesis and Computational Investigations of Ruthenium(II) Complexes Containing Hydrazine Schiff Base Ligands

Kamalesu

Swarnalatha²,

Subramanian³

2022

J. Appl. Sol. Chem. Model.

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Three new heteroleptic ruthenium(II) complexes containing hydrazine schiff base as ligands were synthesized and characterized by using elemental analysis, FT-IR, 1 H, 13 C NMR, and mass spectroscopic techniques. FT-IR study showed that the substituted phenylhydrazine ligands behave as a monoanionic bidentate O and N donors (L) coordinate to ruthenium via the deprotonated phenolic oxygen and the azomethine nitrogen. They possess excellent thermal stabilities, evident from the thermal decomposition temperatures. Absorption, emission and electrochemical measurements were carried out and the structures of the synthesized complex were optimized using density functional theory (DFT). The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies, Mulliken atomic charges and molecular electrostatic potential (MEP) of the molecules are determined using B3LYP method and standard 6-311++G (d, p) basis set.

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Section: Electronic Propertiesmentioning

confidence: 99%

Synthesis and Computational Investigations of Ruthenium(II) Complexes Containing Hydrazine Schiff Base Ligands

Kamalesu

Swarnalatha²,

Subramanian³

2022

J. Appl. Sol. Chem. Model.

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“…[4][5][6][7][8][9] The computation of the homo and lumo orbitals of a given Fock/Kohn-Sham matrix for large systems is of particular interest.…”

Section: Introductionmentioning

confidence: 99%

“…The analysis of molecular orbitals around the homo-lumo gap helps to describe the structure and properties of chemical compounds. [4][5][6][7][8][9] The computation of the homo and lumo orbitals of a given Fock/Kohn-Sham matrix for large systems is of particular interest. [10][11][12] The one-electron density matrix D corresponding to a given Fock or Kohn-Sham matrix F is the matrix for orthogonal projection onto the subspace spanned by eigenvectors of F that correspond to occupied orbitals:…”

Section: Introductionmentioning

confidence: 99%

“…λ min ≤ λ 1 and λ max ≥ λ N . (7) The polynomials f i are chosen such that they recursively push occupied eigenvalues to 1 and unoccupied to 0. Here we focus on the second-order spectral projection polynomials (SP2) f i (x) = x 2 or 2x − x 2 , i = 1, .…”

Section: Introductionmentioning

confidence: 99%

“…We assume here that there is a nonzero gap λ l – λ h > 0 between eigenvalues corresponding to occupied and unoccupied orbitals. The analysis of molecular orbitals around the homo–lumo gap helps to describe the structure and properties of chemical compounds. − The computation of the homo and lumo orbitals of a given Fock/Kohn–Sham matrix for large systems is of particular interest. − …”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions

Kruchinina

Rudberg

Rubensson

2017

J. Chem. Theory Comput.

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Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they are needed. Spectral transformation techniques facilitate computation of frontal (homo and lumo) molecular orbitals. In the purify-shift-and-square method the convergence of iterative eigenvalue solvers is improved by combining recursive density matrix expansion with the folded spectrum method [J. Chem. Phys. 128, 176101 (2008)]. However, the location of the shift in the folded spectrum method and the iteration of the recursive expansion selected for eigenpair computation may have a significant influence on the iterative eigenvalue solver performance and eigenvector accuracy. In this work, we make use of recent homo and lumo eigenvalue estimates [SIAM J. Sci. Comput. 36, B147 (2014)] for selecting shift and iteration such that homo and lumo orbitals can be computed in a small fraction of the total recursive expansion time and with sufficient accuracy. We illustrate our method by performing self-consistent field calculations for large scale systems.

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Polypyridyl-hydrazone based Ruthenium(II) complexes: Spectral and computational analysis

Kamalesu

Swarnalatha

Subramanian³

et al. 2017

Inorganica Chimica Acta

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Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach

Cited by 12 publications

References 36 publications

Synthesis and Computational Investigations of Ruthenium(II) Complexes Containing Hydrazine Schiff Base Ligands

Synthesis and Computational Investigations of Ruthenium(II) Complexes Containing Hydrazine Schiff Base Ligands

On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions

Polypyridyl-hydrazone based Ruthenium(II) complexes: Spectral and computational analysis

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