The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory

Fabian, Jaroslav; Komiha, N.; Linguerri, Roberto; Rosmus, P.

doi:10.1016/j.theochem.2006.08.050

Cited by 29 publications

(34 citation statements)

References 42 publications

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“…For ( 1 21 ), however, the iteration process converged to the spin pure restricted B3LYP solution. This finding shows that a relevant singlet diradical character is absent in (1 21 ). Subsequently, the stability of the UB3LYP solution for (1) and the B3LYP solution for ( 1 21 ) has been tested by means of the stability analysis (The application of this stability analysis is recommended in a tutorial for treating antiferromagnetic coupling in transition metal complexes by means of Gaussian03.…”

Section: The Computational Scheme Appliedmentioning

confidence: 59%

“…In dication (1 21 ), however, a larger transfer of 0.59 electrons occurs. This larger electron transfer is compatible with the finding that the hybrid functional B3LYP, comprising nonlocal Hartree-Fock exchange, produced a more accurate long wavelength excitation energy for (1 21 ) than the pure exchange-correlation fuctionals BP86 and BLYP (Table 6). The number of transferred electrons in (1), (1), and (1 21 ), however, is much smaller than one.…”

Section: Discussionmentioning

confidence: 98%

“…Fabian et al applied TDDFT to compute the sulfur chromophores of ultramarines. 21 The chromophores are tri-and tetrasulfur chain compounds. The authors calculated the neutral and anionic compounds by means of restricted TDDFT and UTDDFT, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…The vertical transition energies, obtained with the BS-UTDDFT method, however, differ only little from the transition energies calculated by means of conventional restricted TDDFT. 21 The UTDDFT procedure has been used by Nguyen et al to compute vertical triplet-triplet excitation energies for a large number of p-conjugated condensed planar ring systems. 22 The chromophores comprise also cadmium and zinc porphyrin systems and the B3LYP hybrid exchange correlation potential 23 has been used.…”

Section: Introductionmentioning

confidence: 99%

“…The shapes of MO 131 and MO 134 show that a transition into state 8 is transferring a 3d zx electron of the central Ni-atom into the unoccupied p-LUMO localized at the ligands. Thus, the 414 nm transition in (1 21 ) populates an electronic state of metal to ligand charge transfer (MLCT) character. The MOs 131 and 134 transform as the irreducible representations G bg and G au , respectively, of the C 2h point group.…”

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confidence: 99%

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Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L^ISQ)₂] (L^ISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1⁻)) and its monoanion and dication

Bachler¹

2009

J Comput Chem

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The electronic spectrum of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)) and the spectra of its anion and dication have been calculated by means of time-dependent density functional theory. The electronic ground state of the neutral complex exhibits an open shell singlet diradical character. The mandatory multireference problem for this electronic ground state has been treated approximately by using the unrestricted and spin symmetry broken Kohn-Sham Slater determinant as the wave function for the noninteracting reference system in the time-dependent density functional calculations. A reasonable agreement with observed transition energies and band intensities has been achieved. This holds also for the long wavelength transitions that are shown to be of charge transfer type. The charge distributions in the electronic ground state and the corresponding low lying excited states, however, are rather similar. Thus, the known failure of standard time-dependent density functional theory to describe improperly long range charge transfer transitions is absent in this work. The applied computational scheme might be adequate for calculating electronic spectra of transition metal complexes with noninnocent ligands.

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Section: The Computational Scheme Appliedmentioning

confidence: 59%

Section: Discussionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L^ISQ)₂] (L^ISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1⁻)) and its monoanion and dication

Bachler¹

2009

J Comput Chem

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Specific Induced Circular Dichroism and Enhanced B to Z Transitions of Duplexes Stabilized by Chromophore‐Linked Alkynylnucleoside Residues

Fujimoto

Aizawa

Oota

et al. 2010

Chemistry A European J

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We have developed an induced circular dichroism (ICD) probe with a chromophore-linked alkynyldeoxyribose skeleton for analyzing higher-order structures of DNA duplexes in the visible-light region. When CG-repeated oligonucleotides (ODNs) with the probe at their 5' ends adopted Z-form duplexes at a high NaCl concentration, strong ICD signals were observed at the absorptive region of the chromophore. On the other hand, their B-form duplexes, formed at a low NaCl concentration, produced a faint ICD signal. The specific ICD for the Z-form duplexes was found to appear only when the chromophores were attached at the 5' ends of each of the ODNs. Furthermore, the chromophoric alkynylnucleoside residues effectively promoted the B to Z transition of the ODN.

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Wie kommt die Farbe ins Kunstwerk?

Karl¹

2021

Chemie in nserer Zeit

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Zusammenfassung Am Beginn des europäischen Kunstschaffens im Paläolithikum standen nur natürliche Pigmente wie Ocker, Kalk, Kreide sowie Ruß und Holzkohle zur Verfügung, später auch Zinnober, Azurit und Malachit. Schon früh wurden auch künstlich hergestellte Pigmente wie Ägyptisch Blau, Bleiweiß, Grünspan und Bleizinngelb verwendet. Der Beitrag behandelt anorganische oder organische Farbmittel, die durch Absorption von sichtbarem Licht farbig erscheinen, und diskutiert anhand einer Reihe von Kunstwerken von den alten Ägyptern bis zum 17. Jahrhundert, wie deckende Pigmente und Farblacke in opaken Farbschichten beziehungsweise transparenten Lasuren eingesetzt wurden, um unterschiedlichste Farbeffekte zu erzielen.

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The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory

Cited by 29 publications

References 42 publications

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L^ISQ)₂] (L^ISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1⁻)) and its monoanion and dication

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L^ISQ)₂] (L^ISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1⁻)) and its monoanion and dication

Specific Induced Circular Dichroism and Enhanced B to Z Transitions of Duplexes Stabilized by Chromophore‐Linked Alkynylnucleoside Residues

Wie kommt die Farbe ins Kunstwerk?

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The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory

Cited by 29 publications

References 42 publications

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1−)) and its monoanion and dication

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1−)) and its monoanion and dication

Specific Induced Circular Dichroism and Enhanced B to Z Transitions of Duplexes Stabilized by Chromophore‐Linked Alkynylnucleoside Residues

Wie kommt die Farbe ins Kunstwerk?

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Product

Resources

About

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L^ISQ)₂] (L^ISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1⁻)) and its monoanion and dication

Time‐dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L^ISQ)₂] (L^ISQ = 3,5‐di‐tert‐butyl‐o‐diiminobenzosemiquinonate(1⁻)) and its monoanion and dication