Dithienosilole extended BODIPYs: Synthesis and spectroscopic properties

3,/3,5-Dithienosilole-vinyl-BODIPYs were readily synthesized through Knoevenagel condensation reactions. Spectroscopic properties of two dyes in various solvents were investigated. Dyes 1 and 2 show an absorption maxima at 620 and 738 nm with absorption coefficient of 60900 and 77900 [Formula: see text] cm[Formula: see text] in DCM, respectively. Significant red shifts of the main spectral bands are observed relative to that of the parent 1,3,5,7-tetramethyl-BODIPY. TD-DFT calculations reproduce the spectral shifts and experimental spectra.

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DFT and TD-DFT Calculations on the Electronic Structures and Spectroscopic Properties of Cyclometalated Platinum(II) Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp064044r ◽

2007 ◽

Vol 111 (25) ◽

pp. 5465-5472 ◽

Cited By ~ 30

Author(s):

Xin Zhou ◽

Qing-Jiang Pan ◽

Bao-Hui Xia ◽

Ming-Xia Li ◽

Hong-Xing Zhang ◽

...

Keyword(s):

Dft Calculations ◽

Electronic Structures ◽

Spectroscopic Properties ◽

Td Dft

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Spectroscopic investigations and theoretical calculations of DABCO induced xanthene bridged self-assembled zinc(II) porphyrin dimer

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424616500231 ◽

2016 ◽

Vol 20 (05) ◽

pp. 647-655 ◽

Cited By ~ 2

Author(s):

Li Xu ◽

Tingting Huang ◽

Xu Liang ◽

John Mack ◽

Jessica Harris ◽

...

Keyword(s):

Dft Calculations ◽

Density Functional ◽

Theoretical Calculations ◽

Geometry Optimization ◽

Spectroscopic Properties ◽

Td Dft ◽

Depth Study ◽

Self Assembled ◽

Porphyrin Dimer ◽

Porphyrin Rings

An in-depth study of the electronic structure of a 1,4-diazabicyclo[2.2.2]octane (DABCO) induced molecular self-assembled xanthene-bridged and amide-bonded porphyrin dimer is reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to identify trends in the optical spectroscopic properties. B3LYP geometry optimization predicts the formation of an almost perfectly eclipsed structure with respect to the two porphyrin rings with the analogous pyrrole nitrogens separated by 7.7–8.1 Å. The observed distinctive derivative-shaped band morphology of the pseudo-Faraday-A[Formula: see text] terms in the MCD spectra has been used to identify the main electronic Q and B-bands and to validate the TD-DFT calculations. The absence of a discernible splitting of the redox steps or a quenching of the fluorescence demonstrates that there is no significant exciton coupling between the two porphyrin rings.

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Synthesis of Unexpected Dimethyl 2-(4-Chlorophenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate via Hydrolysis/Cycloaddition/Elimination Cascades: Single Crystal X-ray and Chemical Structure Insights

Crystals ◽

10.3390/cryst12010006 ◽

2021 ◽

Vol 12 (1) ◽

pp. 6

Author(s):

Mezna Saleh Altowyan ◽

Saied M. Soliman ◽

Matti Haukka ◽

Nora H. Al-Shaalan ◽

Aminah A. Alkharboush ◽

...

Keyword(s):

Dft Calculations ◽

Single Crystal ◽

Chemical Shifts ◽

Spectroscopic Properties ◽

Crystal Structure Analysis ◽

X Ray ◽

Tricyclic Compound ◽

Iminium Ion ◽

Td Dft ◽

Ethylene Derivative

Hydrolysis/[3 + 2] cycloaddition/elimination cascades employed for the synthesis of unexpected tricyclic compound derived from isoquinoline. Reaction of ethylene derivative 1 with the isoquinoline ester iminium ion 2 in alkaline medium (MeOH/NEt3) under reflux for 1 h resulted in the formation of the fused pyrrolo[2,1-a]isoquinoline derivative 3. Its structure was elucidated by X-ray single crystal and other spectrophotometric tools. Hirshfeld calculations for 3 and its crystal structure analysis revealed the importance of the short O…H (19.1%) contacts and the relatively long H…C (17.1%), Cl…H (10.6%) and C…C (6.1%) interactions in the molecular packing. DFT calculations were used to compute the electronic and spectroscopic properties of the studied system. The studied compound has polar nature (3.5953 Debye). TD-DFT calculations assigned the shortest wavelength band (220 nm) to the HOMO−1→LUMO+2 (57%), HOMO−1→LUMO+4 (14%) mixed excitations. The calculated NMR chemical shifts correlated very well with the experimental data (R2 = 0.93–0.94).

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Molecular structure and spectroscopic properties of 4-nitrocatechol at different pH: UV–visible, Raman, DFT and TD-DFT calculations

Chemical Physics ◽

10.1016/j.chemphys.2004.09.020 ◽

2005 ◽

Vol 309 (2-3) ◽

pp. 239-249 ◽

Cited By ~ 30

Author(s):

Jean-Paul Cornard ◽

Rasmiwetti ◽

Jean-Claude Merlin

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Spectroscopic Properties ◽

Td Dft ◽

Uv Visible

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Comparative Theoretical Study of Stability, Lypophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs: Ibuprofen, Ketoprofen and Flurbiprofen

Chemical Science International Journal ◽

10.9734/csji/2020/v29i530180 ◽

2020 ◽

pp. 51-60

Author(s):

Assoma Amon Benjamine ◽

Atse Adepo Jacques ◽

Kone Soleymane ◽

Bamba El Hadji Sawaliho

Keyword(s):

Dft Calculations ◽

Physicochemical Properties ◽

Theoretical Study ◽

Dipole Moments ◽

Spectroscopic Properties ◽

Dft Methods ◽

Gibbs Energies ◽

Td Dft ◽

Inflammatory Drugs ◽

Homo Lumo

A comparative theoretical study of some physicochemical properties of R and S enantiomers of ibuprofen, ketoprofen and flurbiprofen is undertaken in order to understand their reactivity. To do this, DFT and TD-DFT methods at the B3LYP/6-311G(d,p) level theory are used. The partition coefficient determined is 3.72 for ibuprofen, 2.81 for ketoprofen and 4.12. for flurbiprofen. That means that these NSAIDs are characterized by a high lipophilicity. The calculated Gibbs energies show that the R enantiomer is the most stable in the case of ibuprofen and the S enantiomer in the case of ketoprofen and flurbiprofen. The study of acidity shows that S enantiomer of ibuprofen and R enantiomers of ketoprofen and flurbiprofen are the most acidic enantiomers. TD-DFT calculations show that, the absorption maxima (λmax) of ibuprofen and flurbiprofen correspond to the HOMO→LUMO transition. For ketoprofen, these are associated with the transition HOMO→LUMO+1. These results elucidate the reactivity of the investigated NSAIDs and could help to establish a classification their efficacy.

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