Solvatofluorochromic flavonoid dyes with enlarged transition dipole moments enable the ratiometric detection of methanol in commercial biodiesel with improved sensitivities

2020 ◽  
Vol 8 (47) ◽  
pp. 16808-16814
Author(s):  
Tianyi Qin ◽  
Bin Liu ◽  
Bing Du ◽  
Yingying Huang ◽  
Guangkai Yao ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Detection Sensitivity ◽  
Transition Dipole ◽  
Ratiometric Detection ◽  
Transition Dipole Moments

Enlarged transition dipole moment of the solvatofluorochromic probe could improve the detection sensitivity to methanol in biodiesel.

scholarly journals Calculating transition dipole moments of phosphorescent emitters for efficient organic light-emitting diodes

2019 ◽  
Vol 21 (19) ◽  
pp. 9740-9746
Author(s):  
Mohammad Babazadeh ◽  
Paul L. Burn ◽  
David M. Huang
Keyword(s):  
Dipole Moment ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Molecular Geometry ◽  
Transition Dipole Moment ◽  
Organic Light Emitting Diodes ◽  
Transition Dipole ◽  
Light Emitting ◽  
Organic Light ◽  
Transition Dipole Moments

Quantum-chemical calculations show that the direction of the transition dipole moment of organometallic phosphorescent emitters is sensitive to molecular geometry.

scholarly journals Transition dipole moment orientation in films of solution processed fluorescent oligomers: investigating the influence of molecular anisotropy

2016 ◽  
Vol 4 (26) ◽  
pp. 6302-6308 ◽  
Author(s):  
Alessia Senes ◽  
Stefan C. J. Meskers ◽  
Wijnand M. Dijkstra ◽  
Jacobus J. van Franeker ◽  
Stéphane Altazin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Solution Processed ◽  
Transition Dipole Moments ◽  
Molecular Anisotropy

The transition dipole moments of long fluorescent oligomers in a solution processed host align with the plane of the film when aggregated.

scholarly journals Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 524
Author(s):  
Austin Biaggne ◽  
William B. Knowlton ◽  
Bernard Yurke ◽  
Jeunghoon Lee ◽  
Lan Li
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Dipole Moments ◽  
Time Dependent ◽  
Cyanine Dye ◽  
Transition Dipole ◽  
Functional Theory ◽  
Solvation Energies ◽  
Transition Dipole Moments

The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as hydrophobicity, static dipole moment differences, and transition dipole moments. To determine how electron donating (D) and electron withdrawing (W) substituents impact the solvation, static dipole moments, and transition dipole moments of the pentamethine indocyanine dye Cy5, density functional theory (DFT) and time-dependent (TD-) DFT calculations were performed. The inclusion of substituents had large effects on the solvation energy of Cy5, with pairs of withdrawing substituents (W-W pairs) exhibiting the most negative solvation energies, suggesting dyes with W-W pairs are more soluble than others. With respect to pristine Cy5, the transition dipole moment was relatively unaffected upon substitution while numerous W-W pairs and pairs of donating and withdrawing substituents (D-W pairs) enhanced the static dipole difference. The increase in static dipole difference was correlated with an increase in the magnitude of the sum of the Hammett constants of the substituents on the dye. The results of this study provide insight into how specific substituents affect Cy5 monomers and which pairs can be used to engineer dyes with desired properties.

Dipole Moments and the Direction of the Transition Dipole Moment of Some Intramolecular Exciplexes

1988 ◽  
Vol 92 (6) ◽  
pp. 700-706 ◽  
Author(s):  
Wolfram Baumann ◽  
J.-C. Frühling ◽  
C. Brittinger ◽  
T. Okada ◽  
N. Mataga
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Transition Dipole

Theoretical investigation of the electronic structure and spectra of sulfur monoiodide cation, SI+

2020 ◽  
Vol 98 (12) ◽  
pp. 806-813
Author(s):  
Gabriel Fernando de Melo ◽  
Fernando R. Ornellas
Keyword(s):  
Dipole Moment ◽  
Transition Probabilities ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Theoretical Treatment ◽  
Transition Dipole ◽  
Dissociation Energies ◽  
Moment Functions ◽  
High Level ◽  
First Time

A manifold of singlet, triplet, and quintet electronic states of the sulfur monoiodide cation (SI+) correlating with the two lowest-lying dissociation channels is characterized theoretically at a high level of theoretical treatment (SA-CASSCF/MRCI+Q/aug-cc-pV5Z) for the first time. Potential energy curves, also including the effect of spin-orbit couplings, are constructed and the associated spectroscopic parameters and dissociation energies determined. As to the molecular polarity, we computed the dipole moment as a function of the internuclear distance and the associated vibrationally averaged dipole moments. Transition dipole moment functions were also constructed, and transition probabilities, as expressed by the Einstein coefficients for spontaneous emission, were evaluated for selected pairs of states that we identify as more easily accessible to experimental investigation. An analysis of the bonding in this system is also presented. Together with previous studies on neutral and cationic sulfur-monohalides, one has a comprehensive view of this series of molecules.

The Determination of Molecular Quantities from Measurements on Macroscopic Systems.III. Electro-optical Absorption Measurements on Michler's Ketone

1982 ◽  
Vol 37 (12) ◽  
pp. 1409-1415 ◽  
Author(s):  
Wolfgang Liptay ◽  
Jürgen Becker
Keyword(s):  
Dipole Moment ◽  
Excited State ◽  
Optical Absorption ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Spherical Approximation ◽  
Approximation Model ◽  
Transition Dipole ◽  
Absorption Measurements

AbstractSome bulk quantities appropriate for the description of electro-optical absorption measurements on macroscopic systems are defined and their properties are discussed. Based on three molecular models (Lorentz model, Onsager model in spherical approximation and in ellipsoidal approximation) model molar quantities are introduced, which depend on intrinsic properties of the molecule (dipole moments and polarizabilities in the ground and excited state, transition dipole moment and transition polarizability). The relations will be applied for the evaluation of the results of electro-optical absorption measurements on Michler's ketone in cyclohexane in a wavenumber interval near 30 · 105 m-1 . The angles between the dipole moments in the ground and the excited state and the transition dipole moment will be determined; the magnitude of the dipole moment in the corresponding excited state is μaG = 30 · 10-30 Cm. The data show that the symmetry of a solute Michler's ketone molecule most probably corresponds, at least approximately, to the pointgroup Cs.

Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines

2004 ◽  
Vol 82 (1) ◽  
pp. 19-26 ◽  
Author(s):  
Xin Zhou ◽  
Ai-Min Ren ◽  
Ji-Kang Feng ◽  
Xiao-Juan Liu
Keyword(s):  
Dipole Moment ◽  
Cross Sections ◽  
Density Functional ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Order Of Magnitude ◽  
The One

The one-photon absorption (OPA) properties of tetrabenzoporphyrins (TBPs) and phthalocyanines (Pcs) were studied using the semiempirical ZINDO method and time-dependent density functional theory (TDDFT), respectively. The compared results confirmed that the semiempirical ZINDO method was reasonably reliable when calculating the OPA of tetrabenzoporphyrins and phthalocyanines. On the basis of the OPA properties obtained from the ZINDO method, two-photon absorption (TPA) properties of two series of molecules were investigated, using ZINDO and sum-over-states (SOS) methods. The results showed that the TPA cross-sections of all molecules were in the range of 220.6 × 10–50 – 345.9 × 10–50 cm4·s·photon–1, which were in the same order of magnitude as the values reported in the literature. The relatively larger δ(ω) value for Pcs with respect to that for corresponding TBPs originates from larger intramolecular charge transfer, which can be characterized by the difference of dipole moment between S0 and S1 and the transition dipole moment between S1 and S5.Key words: two-photon absorption, ZINDO, sum-over-states, tetrabenzoporphyrin, phthalocyanines.

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