Investigation of the structures and electronic spectra of two coumarins with heterocyclic substituents through TD-DFT calculations

Zhao, Wenwei; Bian, Wensheng

doi:10.1016/j.theochem.2008.03.004

Cited by 15 publications

(7 citation statements)

References 46 publications

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“…To compare and understand the photophysics of the complexes, we also performed calculations for the emission profiles. Vertical transition energies were obtained by using time-dependent density functional theory (TD-DFT) method with B3LYP hybrid functional at 6-31+G ** level [34,35].…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical investigation on the structure and electronic properties of Alq2R (R=8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

Wang

Dong

Yin

et al. 2008

Journal of Molecular Structure: THEOCHEM

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Section: Computational Detailsmentioning

confidence: 99%

Theoretical investigation on the structure and electronic properties of Alq2R (R=8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

Wang

Dong

Yin

et al. 2008

Journal of Molecular Structure: THEOCHEM

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“…Hence, it is important to investigate the reliability of TDDFT methods in -conjugated systems. Many publications have focused on time-dependent electronic properties related to ground state geometry of conjugated systems, and the properties based on the excited state are not widely investigated [37,38]. In [37,38], the TD-B3LYP method was used to calculate the emission spectra with the excited state geometry optimized at CIS/6-31G level of theory.…”

Section: Introductionmentioning

confidence: 99%

“…Many publications have focused on time-dependent electronic properties related to ground state geometry of conjugated systems, and the properties based on the excited state are not widely investigated [37,38]. In [37,38], the TD-B3LYP method was used to calculate the emission spectra with the excited state geometry optimized at CIS/6-31G level of theory. In the present study, absorption and emission spectra of substituted and unsubstituted OPEs have been studied using TDDFT and CIS methods, and the results are compared with the available experimental data.…”

Section: Introductionmentioning

confidence: 99%

Absorption and emission properties of phenylene ethynylene oligomers: effect of substitution and π-conjugation length

2009

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The optical properties of a series of -conjugated phenylene-ethynylene oligomers (OPEs) have been studied by advanced quantum chemical methods. The ground state and lowest singlet excited state geometries of unsubstituted and different electron donor and acceptor groups substituted OPEs are optimized by density functional theory and configuration interaction singles methods. The absorption and emission spectra of unsubstituted and substituted OPEs have been calculated using the time-dependent density functional theory (TDDFT) method. The results of theoretical calculations are in good agreement with the available experimental results. It has been found that the substitution of electron donating and withdrawing groups in the phenyl ring and conjugation length of the OPEs has significantly affect both the absorption and emission spectra

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“…We have applied: (i) the molecular mechanics using the MM+ force field and the Polak-Ribiere conjugate gradient algorithm terminating at the gradient of 0.05 kcal mol −1 Å −1 ; (ii) the quantum-mechanics using semi-empirical PM7 level; and DFT B3LYP with the 6-31++G* basis set. The application of DFT B3LYP 6-31++ G* method for coumarin derivatives was previously verified [36,37].…”

Section: Comparison Of Geometries Of Sts-inhibitors Obtained At Diffementioning

confidence: 95%

“…In order to compare the obtained geometries, we have taken into account three parameters describing geometry: (i) bond lengths; (ii) angles; and (iii) dihedral angles [36][37][38]. First, we have considered bond lengths.…”

Section: Comparison Of Geometries Of Sts-inhibitors Obtained At Diffementioning

confidence: 99%

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

et al. 2017

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In the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6-31++G* approaches considering separately the bond lengths, angles, dihedral angles and total energies. We proved that different minimum energy conformers could be generated depending on the choice of the optimization method. However, the results indicated that selection of the geometry optimization method did not affect the optimal STS inhibitor coordinates, and hence the values of molecular descriptors which describe the 3D structure of the molecule. To study the interaction pattern of the STS inhibitors (optimized using different methods) with the target receptor we applied two strategies: AutoDock and PathDock. The docking studies point out that selection of software to docking simulation is one of the crucial factors determining the binding mode of STS inhibitors with their molecular target. Other factor is related to the ligand orientation in the binding pocket. Finally, obtained results indicate that MM+ and PM7 methods (faster and less expensive) could be successfully employed to geometry optimization of the STS inhibitors before their docking procedure as well as for molecular descriptors calculations.

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Investigation of the structures and electronic spectra of two coumarins with heterocyclic substituents through TD-DFT calculations

Cited by 15 publications

References 46 publications

Theoretical investigation on the structure and electronic properties of Alq2R (R=8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

Theoretical investigation on the structure and electronic properties of Alq2R (R=8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

Absorption and emission properties of phenylene ethynylene oligomers: effect of substitution and π-conjugation length

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

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