Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory

Minezawa, Noriyuki

doi:10.1016/j.cplett.2015.01.033

Cited by 14 publications

(22 citation statements)

References 40 publications

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“…The reason is that the excitation space is overcomplete, but Eqs. (6) and (7) are not capable of removing this overcompleteness. Consequently, we choose Eq.…”

Section: Spin-adapted Spin-flip Cismentioning

confidence: 99%

“…The only difference amongst the three TEOMs in Eqs. (5)- (7) comes in the reduced matrix elements, ⟨S 0 ∥{· · · } Γ ∥S 0 ⟩.…”

Section: B Tensor Equations Of Motionmentioning

confidence: 99%

“…Amongst these three TEOMs, Eq. (7) has the favorable features that the double commutator in the reduced matrix elements has lower rank as compared to the first formulation in Eq. (5) and furthermore that both sides of the Eq.…”

Section: B Tensor Equations Of Motionmentioning

confidence: 99%

“…(2) is not satisfied for excitations within the open-shell space, and as a result both Eqs. (6) and (7) will generate spurious solutions. The reason is that the excitation space is overcomplete, but Eqs.…”

Section: Spin-adapted Spin-flip Cismentioning

confidence: 99%

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Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

Zhang

Herbert

2015

The Journal of Chemical Physics

112

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We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.

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“…The reason is that the excitation space is overcomplete, but Eqs. (6) and (7) are not capable of removing this overcompleteness. Consequently, we choose Eq.…”

Section: Spin-adapted Spin-flip Cismentioning

confidence: 99%

“…The only difference amongst the three TEOMs in Eqs. (5)- (7) comes in the reduced matrix elements, ⟨S 0 ∥{· · · } Γ ∥S 0 ⟩.…”

Section: B Tensor Equations Of Motionmentioning

confidence: 99%

Section: B Tensor Equations Of Motionmentioning

confidence: 99%

Section: Spin-adapted Spin-flip Cismentioning

confidence: 99%

See 2 more Smart Citations

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

Zhang

Herbert

2015

The Journal of Chemical Physics

112

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“…[28][29][30][31] Furthermore, quantum chemical calculations have been increasingly used in the design and preselection of candidate molecules to minimize experimental efforts. [32][33][34][35] Theoretical works have been conducted to elucidate the role of these properties in certain chemical and physical phenomena, such as laser technology, which require materials with specic optical properties.…”

Section: -15mentioning

confidence: 99%

Carbazole-based compounds containing aldehyde and cyanoacetic acid: optical properties and applications in photopolymerization

et al. 2017

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Carbazole-based dyes containing aldehyde and cyanoacetic acid groups were synthesized through Sonogashira coupling and Knoevenagel reactions. These compounds included 6-((4-(diphenylamino)9-ethyl-9H-carbazol-3-yl)acrylic acid (TCN). Density functional theory (DFT) calculations revealed these structures to be coplanar-conjugated molecular and uniform in shape. The UV spectra showed three main absorption peaks from 240 nm to 400 nm, indicating p-p* and n-p* electron transitions. The calculated vertical singlet excitation energy was within the range of n-p*. This finding was confirmed based on the acceptor results in reduced highest occupied molecular orbital-lowest unoccupied molecular orbital gap by launching cyanoacetic acid. These functional compounds could be used as dyes/photosensitizers.

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Effects of conjugation on the properties of alkynylcarbazole compounds: experimental and theoretical study

et al. 2018

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Four novel dyes containing alkynylcarbazole, namely, 2-((9H-carbazol-3-yl)ethynyl)-9-ethyl-9H-carbazole, 3,6-bis((9-ethyl-9H-carbazol-2-yl)ethynyl)-9H-carbazole, 3-(phenylethynyl)-9H-carbazole and 3,6-bis(phenylethynyl)-9H-carbazole, were synthesized on the basis of single and double substitutes by following the Sonogashira coupling method. The synthesized dyes were then assessed as novel photosensitizers in visible-light photopolymerization to evaluate the effects of conjugation on the properties of aromatic compounds. A comparison between UV-vis and TD/DFT electron transition spectra shows that λ max in theoretical ultraviolet spectra matched well with the experimental spectra; every conjugated alkynylcarbazole dye exhibits a wide absorption band in the range of 300-400 mm. Moreover, conjugation enhancement by switching carbazoleacetylene moieties caused a red shift in the absorption bands. The theoretical study showed that the maxima λ of these molecules ranged from ∼330 to 370 mm, corresponding to π →π * and n→π * electron transitions. Fluorescence spectroscopic data show that the strongest emission peaks exhibit a red shift because of the addition of conjugated acetylene groups. A combination of alkynyl dyes and iodonium under a halogen lamp atmosphere by visible-light photopolymerization displayed a positive response to the cationic polymerization of bisphenol-A epoxy resin A and free-radical polymerization of tripropylene glycol diacrylate.

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Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory

Cited by 14 publications

References 40 publications

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

Carbazole-based compounds containing aldehyde and cyanoacetic acid: optical properties and applications in photopolymerization

Effects of conjugation on the properties of alkynylcarbazole compounds: experimental and theoretical study

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