ZINDO/S and PM3 calculations for a biscyanide α-iminooxime cobalt macrocyclic complex

Cavichiolo, Leandro J.; Hasegawa, T.; Nunes, Fábio Souza

doi:10.1016/j.saa.2006.01.013

Cited by 6 publications

(2 citation statements)

References 24 publications

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“…The semi-empirical approaches reported for other fluorescent dyes have been reported to yield acceptably accurate spectroscopic data. [11][12][13][14][15][16][17] Nevertheless, the presence of the sulfur atom in proximity with a N-heterocyclic ring structure was considered to significantly destabilise the ring due to the inductive effect, which may provide a difficult system to model computationally, especially if the sulfur atom causes geometric perturbation [16] and inaccurate spectroscopic data estimation as reported in Tubert-Brohman et al [18] As a result of these complexities, the lower computational cost of the semiempirical methods compared with ab initio methods had to be weighed against the accuracy of the spectroscopic data acquired. Nevertheless, absorbance data of a satisfactory accuracy has been obtained for conjugated ring structures containing sulfur substituents using semi-empirical optimisation methods combined with the ZINDO/S model.…”

Section: Introductionmentioning

confidence: 99%

A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

Akpe

Biddle²,

Madu³

et al. 2021

Aust. J. Chem.

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The spectroscopic data for a range of cyclopenta- [d][1,2,3]-triazine derivative dyes have been evaluated using various standard computational approaches. Absorption data of these dyes were obtained using the ZINDO/S semi-empirical model for vertical excitation energies of structures optimised with the AM1, PM3, and PM6 methods. These studies were conducted under vacuum and solution states using the polarisation continuum model (PCM) for implicit solvation in the linear response model. The accuracy, along with the modest computational costs of using the ZINDO/S prediction, combined with the PM3 optimisation method for absorption data was reliable. While a higher computational cost is required for the time-dependent density functional theory (TDDFT), this method offers a reliable method for calculating both the absorption and emission data for the dyes studied (using vertical and adiabatic excitation energies, respectively) via state-specific solvation. This research demonstrates the potential of computational approaches utilising solvation in evaluating the spectroscopic properties of dyes in the rational design of fluorescent probes.

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Section: Introductionmentioning

confidence: 99%

A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

Akpe

Biddle²,

Madu³

et al. 2021

Aust. J. Chem.

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“…The semi-empirical method of ZINDO/s is widely used to describe electronic structures and spectral features in organic compounds especially coloured compounds [11]. The superiority of the ZINDO/s method of other semi-emprical methods is its ability in electronic spectroscopy analysis in UV-visible, IR and NMR [12]. Using the semi-empirical method of ZINDO/s, the theoretical study of electronic transition of 1,3-diphenyl-2-propenone as an anti-UV compound was used to support the results of the spectrophotometric testing of the compound.…”

mentioning

confidence: 99%

Anti-UV Activity and Electronic Transition Study of 1,3-Diphenyl-2-Propenone Using Semi-Empirical Method ZINDO/s

Saraha¹,

Rakhman²,

Sugrah³

2018

Asian J. Chem.

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Sunscreen is an active ingredient capable of absorbing, reflecting, or dissipating UV radiation at a wavelength of 290-400 nm. Sunscreen cream can absorb at least 85 % of sunlight at a wavelength of 290-320 nm [1]. Exposure to excessive sunlight can cause skin wrinkles, black spots, premature aging to cause skin cancer. Ultraviolet rays can be divided into UV-A with wavelengths of 320-400 nm and UV-B rays with wavelengths 280-320 nm and UV-C rays of 100-280 nm length [2]. UV-A rays have less energy than UV-B and UV-C, but have a greater light identity up to the surface of the earth, causing skin discolouration to reddish brown. UV-B rays have greater energy than UV-A but fewer light intensities reach the surface of the earth so that less effect on the body. While UV-C rays are the highest and most dangerous UV rays among other UV rays but will naturally be absorbed by the ozone layer in atmospheres [3]. One way that is done to overcome this is with the use of sunscreen cream. Sunscreen is a compound that can be used to protect the skin from sunburn, especially ultra violet (UV). To protect the skin from UV radiation, it is made cosmetic sunscreen that can absorb ultraviolet rays from sunlight effectively. Sunscreen material can be obtained synthetically or naturally. Synthetic sunscreen materials are often used in sunscreen preparations as physical and chemical absorber. For UV blockers physically commonly used TiO 2 and ZnO to block UVB/UVA [4]. The

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A Trinuclear Crystallochromic Cd(II) Complex with Zwitterionic Coordination Terminals: Network of Metalorganic Motifs Through C–H⋯N and Charge Promoted N∂+–H⋯N Associations in Solid State

et al. 2014

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ZINDO/S and PM3 calculations for a biscyanide α-iminooxime cobalt macrocyclic complex

Cited by 6 publications

References 24 publications

A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

Anti-UV Activity and Electronic Transition Study of 1,3-Diphenyl-2-Propenone Using Semi-Empirical Method ZINDO/s

A Trinuclear Crystallochromic Cd(II) Complex with Zwitterionic Coordination Terminals: Network of Metalorganic Motifs Through C–H⋯N and Charge Promoted N∂+–H⋯N Associations in Solid State

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