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ZINDO

About: ZINDO is a(n) research topic. Over the lifetime, 652 publication(s) have been published within this topic receiving 15949 citation(s).
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Journal ArticleDOI
Abstract: Density functional theory calculations have been carried out on the series [Ru(bqdi)n(bpy)3−n]2+ (bpy=2,2′-bipyridine, bqdi=o-benzoquinonediimine) to explore the extent of coupling between metal 4d and ligand π and π* orbitals. Time-dependent density-functional response theory (TD-DFRT) has been used to predict the complex electronic spectra which are compared with their experimental data. The main thrust of the paper is a comparison of these calculations with those carried out using Zerner's frequently used INDO/S method. Different procedures for the electron population analysis of molecular orbitals are described and discussed. The agreement in terms of orbital energies, orbital mixing and electronic spectra is remarkably good. This confirms that for these species, and probably for all non-solvatochromic species in general, INDO/S is a good model reproducing very well the results of the computationally much more demanding, but also more reliable TD-DFRT calculations.

857 citations


Journal ArticleDOI
TL;DR: The semiempirical quantum-chemical (ZINDO) method can assign the characteristic bands of the "camel-back" absorption spectrum to one charge transfer state at lower energy localized on the TBT unit, and one delocalized excitonic state at higher energy corresponding to the pi-conjugated electron system.
Abstract: We calculate the electronic states of the low bandgap polyfluorene-based copolymer DiO-PFDTBT, which consists of alternating 9,9-dioctyl-9H-fluorene and 4,7-di-thiophen-2-ylbenzo[1,2,5]thiadiazole (TBT) units, and compare with the steady-state absorption, emission, and excitation spectrum. Using the semiempirical quantum-chemical (ZINDO) method we can assign the characteristic bands of the “camel-back” absorption spectrum to one charge transfer state at lower energy localized on the TBT unit, and one delocalized excitonic state at higher energy corresponding to the π-conjugated electron system. Additional “dark” charge transfer states in the gap between these bands have been revealed. Calculations are also made on the red light emitting polyfluorene-based copolymer poly(fluorene-co-benzothiadiazole) (F8BT), which contains benzo[1,2,5]thiadiazole instead of TBT. The nature of the electronic states in F8BT and DiO-PFDTBT are found to be qualitatively the same.

266 citations


Journal ArticleDOI
TL;DR: It was found that for the calculation of visible absorption using ZINDO/S method could rapidly yield better results by adjusting OWF(pi-pi) (the relationship between pi-pi overlap weighting factor) value than by the TD-DFT method.
Abstract: The geometries of azobenzene compounds are optimized with B3LYP/6-311G* method, and analyzed with nature bond orbital, then their visible absorption maxima are calculated with TD-DFT method and ZINDO/S method respectively. The results agree well with the observed values. It was found that for the calculation of visible absorption using ZINDO/S method could rapidly yield better results by adjusting OWFπ-π (the relationship between π-π overlap weighting factor) value than by the TD-DFT method. The method of regression showing the linear relationship between OWFπ-π and BLN-N (nitrogen-nitrogen bond lengths) as OWF π-π=−8.1537+6.5638BL N-N, can be explained in terms of quantum theory, and also be used for prediction of visible absorption maxima of other azobenzne dyes in the same series. This study on molecules’ orbital geometry indicates that their visible absorption maxima correspond to the electron transition from HOMO (the highest occupied molecular orbital) to LUMO (the lowest unoccupied molecular orbital).

261 citations


Journal ArticleDOI
Abstract: This contribution explores the use of the computationally efficient, chemically-oriented INDO electronic structure model (ZINDO) in concert with perturbation theory to relate molecular quadratic hyperpolarizabilities to molecular architecture and electronic structure in transition metal chromophores. The ZINDO-derived second-order nonlinear optical responses are found to be in excellent agreement with the experiment for a variety of ferrocenyl and (arene)chromium tricarbonyl derivatives

236 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20214
20204
20195
20188
201711
20168

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Topic's top 5 most impactful authors

Ji-Kang Feng

13 papers, 116 citations

Ai-Min Ren

12 papers, 120 citations

Michel Belletête

7 papers, 226 citations

Benedetta Mennucci

6 papers, 265 citations

B. K. Kanungo

6 papers, 60 citations