Determination of the structure of 1,1′-diethyl-2,2′-carbocyanine iodide using NMR spectra and GIAO-HF/DFT calculations

Kim, Se‐Mi; Kim, Dong Hee

doi:10.1016/j.dyepig.2007.12.008

Cited by 9 publications

(11 citation statements)

References 34 publications

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“…Comparison between experimental and theoretical NMR chemical shifts provides practical information on the chemical structure and conformation of compounds. This usefulness is largely due to empirical structure chemical shift correlations [23].…”

Section: Resultsmentioning

confidence: 99%

Ab initio studies of NMR chemical shifts for calix[4]arene and its derivatives

et al. 2009

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Ab initio calculations are performed for the calix[4]arene (1) and its derivatives (2 and 3), in this study. 1 H and 13 C NMR measured spectral data given in our previous work are used to elucidate the structures of the prepared calix[4]arenes (1-3). The molecular geometry and chemical shift are calculated by using ab initio calculations based on the Hartree-Fock (HF) and the density functional theory (DFT) in the ground state. The results obtained from both methods are in agreement with the experimental results. The results of molecular geometry and chemical shifts show that DFT approach is closer to the experimental data than HF method.

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Section: Resultsmentioning

confidence: 99%

Ab initio studies of NMR chemical shifts for calix[4]arene and its derivatives

et al. 2009

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“…The wavelengths of the dominant (a) bands from these emission spectra are listed in Table 1. Because of non-radiative relaxation, Dye I is nearly non-fluorescent in DMSO solution [18] and the other quinoline-terminated dyes (III and V) also have low quantum efficiencies [19,20] that made the collection of spectra impossible with the equipment available. Mid-infrared spectra of dyes I-VII were obtained at 4 cm À1 resolution from 7 mm diameter KBr …”

Section: Methodsmentioning

confidence: 99%

“…Even though dyes III and V are known to undergo trans-cis photoisomerization [19,20], converged ES geometries with small DR were obtained for dyes II-VII. ES Hessian matrices were positive definite for dyes II-VI, but the lowestfrequency normal mode for the ES of dye VII was imaginary (À13.8 cm À1 ).…”

Section: Equilibrium Geometriesmentioning

confidence: 97%

“…The second problem arises from the complex potential energy surface (PES) for those cyanines that undergo fast trans-cis photoisomerization from the ES, involving C-C bond rotations along the polymethine chain [19,20,[50][51][52]. The problem here is that the transition is no longer truly adiabatic, and the R ES most relevant for computing transition energies is not a relaxed geometry but a pseudo-stationary FC point on the PES [53,54,31].…”

Section: Electronic Transition Energiesmentioning

confidence: 98%

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Relation of molecular structure to Franck–Condon bands in the visible-light absorption spectra of symmetric cationic cyanine dyes

Lin

Silzel

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…In cyanines with fluorene‐based end groups, the end groups introduce additional OPA and TPA excited states close in energy to state e , which has a pronounced effect on the NLO response . In addition, adding bulky substituents to the end groups can induce torsion along the polymethine bridge; when the twisting appreciably disrupts the conjugation and localizes the frontier MOs on one part of the molecule, the NLO response is then strongly altered …”

Section: Chemical Structure and The Third‐order Optical Response Of Pmentioning

confidence: 99%

25th Anniversary Article: Design of Polymethine Dyes for All‐Optical Switching Applications: Guidance from Theoretical and Computational Studies

et al. 2013

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All-optical switching--controlling light with light--has the potential to meet the ever-increasing demand for data transmission bandwidth. The development of organic π-conjugated molecular materials with the requisite properties for all-optical switching applications has long proven to be a significant challenge. However, recent advances demonstrate that polymethine dyes have the potential to meet the necessary requirements. In this review, we explore the theoretical underpinnings that guide the design of π-conjugated materials for all-optical switching applications. We underline, from a computational chemistry standpoint, the relationships among chemical structure, electronic structure, and optical properties that make polymethines such promising materials.

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Determination of the structure of 1,1′-diethyl-2,2′-carbocyanine iodide using NMR spectra and GIAO-HF/DFT calculations

Cited by 9 publications

References 34 publications

Ab initio studies of NMR chemical shifts for calix[4]arene and its derivatives

Ab initio studies of NMR chemical shifts for calix[4]arene and its derivatives

Relation of molecular structure to Franck–Condon bands in the visible-light absorption spectra of symmetric cationic cyanine dyes

25th Anniversary Article: Design of Polymethine Dyes for All‐Optical Switching Applications: Guidance from Theoretical and Computational Studies

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