Theoretical Studies on Two-Dimensional Nonlinear Optical Chromophores with Pyrazinyl Cores and Organic or Ruthenium(II) Ammine Electron Donors

Coe, Benjamin J.; Pilkington, R.

doi:10.1021/jp4114927

Cited by 22 publications

(21 citation statements)

References 128 publications

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“…Electronic excited states were computed using the timedependent version of DFT (TD-DFT) with the same functional, as B3LYP has been shown to yield good results for computing absorption spectra of Ru-complexes. [40][41][42][43][44][45] The Tamm-Dancoff approximation 46 was used to compute the spectra with the scalar relativistic ZORA 47 Hamiltonian, and the relativistically recontracted versions of the basis sets, 48 ZORA-def2-TZVP and ZORA-TZVP on Ru. 150 singlet excited states were calculated for Ru(dpp) and 200 states for Ru(dppip-NO 2 ).…”

Section: Methodsmentioning

confidence: 99%

The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst

Wernbacher

González

2021

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst

Wernbacher

González

2021

Phys. Chem. Chem. Phys.

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“…The large rst hyperpolarizability value requires that the molecule is noncentrosymmetric and possesses p-conjugated bridge with electron donor (D) and acceptor (A) substituents. 25 Based on the Scheme 1 Structure of compound 2. D-p-A model, a variety of molecules have been designed to search for good NLO material candidates.…”

Section: Introductionmentioning

confidence: 99%

The effect of ring sizes and alkali metal cations on interaction energy, charge transfer and nonlinear optical properties of crown ether derivatives

Gao

Zhong

et al. 2015

RSC Adv.

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In 2003, a novel compound 2 containing the benzo-15-crown-5 moiety was synthesized and described. In the present work, we have designed two compounds 1 (benzo-12-crown-4) and 3 (benzo-18-crown-6) on the basis of compound 2. Further, nine configurations N*M (N ¼ 1, 2 and 3; M ¼ Li + , Na + and K + ) are designed by the compounds 1, 2 and 3 complexing alkali metal cations. Density functional calculation is performed to investigate the effect of ring size and the nature of the alkali metal cations on the interaction energy, charge transfer and nonlinear optical properties. The results indicate that the interaction energy of N*M depends on both the ring size and the nature of the alkali metal cations.Moreover, the amount of net charge transfer is related to the diameters of the alkali metal cations. In addition, the calculated nonlinear optical properties reveal that compound 2 has the largest first hyperpolarizability among the three compounds 1, 2 and 3. However, the alkali metal cations give rise to different effects on the nonlinear optical properties. Significantly, the order of the first hyperpolarizability can be explained by the transition energy and the dipole moment variation within the two-state approximation.

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“…(39)(40) [66] as well as Ru(II) complexes (41)(42)(43) [67] bearing a pyrazine bridge ( Figure 18). All compounds were evaluated in terms of their non-linear optical (NLO) responses [66,67]. Due to their push-pull character (MeO-, Me 2 N-, or Ru(II) donor in π-conjugation with the strong accepting quaternary N-atoms of the monoquats), these complexes are potentially good candidates for chromic applications.…”

Section: Solvatochromic Complexes Involving Monoquats As Ligandsmentioning

confidence: 99%

Mono- and Di-Quaternized 4,4′-Bipyridine Derivatives as Key Building Blocks for Medium- and Environment-Responsive Compounds and Materials

Papadakis

2019

Molecules

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Mono-and di-quaternized 4,4 -bipyridine derivatives constitute a family of heterocyclic compounds, which in recent years have been employed in numerous applications. These applications correspond to various disciplines of research and technology. In their majority, two key features of these 4,4 -bipyridine-based derivatives are exploited: their redox activity and their electrochromic aptitude. Contemporary materials and compounds encompassing these skeletons as building blocks are often characterized as multifunctional, as their presence often gives rise to interesting phenomena, e.g., various types of chromism. This research trend is acknowledged, and, in this review article, recent examples of multifunctional chromic materials/compounds of this class are presented. Emphasis is placed on solvent-/medium-and environment-responsive 4,4 -bipyridine derivatives. Two important classes of 4,4 -bipyridine-based products with solvatochromic and/or environment-responsive character are reviewed: viologens (i.e., N,N -disubstituted derivatives) and monoquats (i.e., monosubstituted 4,4 -bipyridine derivatives). The multifunctional nature of these derivatives is analyzed and structure-property relations are discussed in connection to the role of these derivatives in various novel applications.Molecules 2020, 25, 1 2 of 30 recent) underlining the high versatility of this class of compounds [9,10,[12][13][14][15]. Perhaps, the most reviewed subject regarding the viologens is their electrochromism [13,14,16]. Viologens are known to undergo one-electron reductions electrochemically ( Figure 2) yielding colorful radicals i.e., cations that are stable in the absence of O 2 . Yet, their chromism can also be triggered through various stimuli (including light, heat, solvents, presence of various chemical species, pressure, etc.). All these possibilities shape the very versatile "chromic character" of viologens and generally of 4,4 -bipyridine derivatives. Even though this "chromic character" has only recently started gaining more attention and there is an increasing number of research articles emphasizing on the alternative uses of 4,4 -bipyridine derivatives, there are no reviews in this growing area up until now. Such an attempt is presented in this review paper with an emphasis on medium-and environment-responsive compounds and materials based on 4,4 -bipyridine. Primary focus is placed on viologen-involving solvatochromic systems as well as materials and compounds of this class whose chromic behavior is dependent on various environment stimuli. Molecules 2018, 23, x 2 of 30 Figure 2. Schemes depicting (a) the electrochromic cycle (1) and (b) the photochromic cycle of paraquat (A, counter anion). Structure and Properties of Viologens The Strong Electron-Withdrawing Character of ViologensThe strong electron-withdrawing character of viologens has been widely exploited in numerous molecular architectures and materials. Viologens can undergo reversible one-electron reductions forming radical cations (Figure 2a), which are vividly colo...

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Theoretical Studies on Two-Dimensional Nonlinear Optical Chromophores with Pyrazinyl Cores and Organic or Ruthenium(II) Ammine Electron Donors

Cited by 22 publications

References 128 publications

The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst

The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst

The effect of ring sizes and alkali metal cations on interaction energy, charge transfer and nonlinear optical properties of crown ether derivatives

Mono- and Di-Quaternized 4,4′-Bipyridine Derivatives as Key Building Blocks for Medium- and Environment-Responsive Compounds and Materials

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