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

2007 ◽  
Vol 111 (25) ◽  
pp. 5465-5472 ◽  
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

Dithienosilole extended BODIPYs: Synthesis and spectroscopic properties

2019 ◽  
Vol 23 (06) ◽  
pp. 664-670 ◽  
Author(s):  
Yijuan Sun ◽  
Lizhi Gai ◽  
Yitong Wang ◽  
Zhirong Qu ◽  
Hua Lu
Keyword(s):  
Absorption Coefficient ◽  
Dft Calculations ◽  
Knoevenagel Condensation ◽  
Spectroscopic Properties ◽  
Condensation Reactions ◽  
Spectral Bands ◽  
Spectral Shifts ◽  
Td Dft

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.

Effect of Ligands on the Photoluminescence Performance of Ir(III) Complexes: A Theoretical Exploration

2013 ◽  
Vol 798-799 ◽  
pp. 219-222
Author(s):  
Jian Po Zhang ◽  
Li Jin ◽  
Xing Jin ◽  
Xiu Yun Sun ◽  
Fu Quan Bai
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Molecular Orbitals ◽  
Experimental Results ◽  
Frontier Molecular Orbitals ◽  
Bond Lengths ◽  
Td Dft

A series of iridium (III) complexes (C^N)2Ir (Pic) (C^N = Phi (1), Ppi (2), Mpfpi (3), and Cpfpi (4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454 , 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to {[d (Ir)+π (C^N)][π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands.

Copper (ii) dimers stabilized by bis(phenol) amine ligands: theoretical and experimental insights

2018 ◽  
Vol 42 (15) ◽  
pp. 12621-12631 ◽  
Author(s):  
Amit Rajput ◽  
Akhilesh Kumar ◽  
Arunava Sengupta ◽  
Priyanka Tyagi ◽  
Himanshu Arora
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Electronic Transitions ◽  
Magnetic Studies ◽  
Td Dft ◽  
Amine Ligands ◽  
Cu Complexes ◽  
Exogenous Ligand

Comparative structural and magnetic studies on the binuclear Cu complexes of 1L(2−)/2L(2−) have been done and their electronic structures and observed electronic transitions (DFT and TD-DFT calculations) rationalized. The dimer complex can be converted into the corresponding monomeric Cu(ii) complex, [1L2CuII2(X)] (X = py), by adding an exogenous ligand such as pyridine (py).

Optical limiting and singlet oxygen generation properties of phosphorus triazatetrabenzcorroles

2015 ◽  
Vol 19 (01-03) ◽  
pp. 192-204 ◽  
Author(s):  
Colin Mkhize ◽  
Jonathan Britton ◽  
John Mack ◽  
Tebello Nyokong
Keyword(s):  
Optical Properties ◽  
Dipole Moment ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Electronic Structures ◽  
Optical Limiting ◽  
Oxygen Generation ◽  
Singlet Oxygen Generation ◽  
Td Dft ◽  
Benzene Rings

Novel phosphorus triazatetrabenzcorrole (TBC) tetrasubstituted at the α- and β-positions of the peripheral fused benzene rings with t-butylphenoxy substituents have been prepared and characterized. The effect of the substituents on the electronic structures and optical properties is investigated with TD-DFT calculations and MCD spectroscopy. The optical limiting properties have been investigated to examine whether the lower symmetry that results from the direct pyrrole–pyrrole bond and hence the permanent dipole moment that is introduced result in higher safety thresholds, relative to the values that have been reported for phthalocyanines. The suitability of the compounds for singlet oxygen applications has also been examined.

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

2016 ◽  
Vol 20 (05) ◽  
pp. 647-655 ◽  
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.

Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations

2008 ◽  
Vol 102 (3) ◽  
pp. 466-471 ◽  
Author(s):  
Katsunori Nakai ◽  
Kei Kurotobi ◽  
Atsuhiro Osuka ◽  
Masanobu Uchiyama ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

scholarly journals Photophysical properties of tetraphenylporphyrinsubphthalocyanine conjugates

2016 ◽  
Vol 20 (01n04) ◽  
pp. 1-20 ◽  
Author(s):  
Muthumuni Managa ◽  
John Mack ◽  
Daniel Gonzalez-Lucas ◽  
Sonia Remiro-Buenamañana ◽  
Charmaine Tshangana ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Spectroscopy ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Significant Extent ◽  
Td Dft ◽  
Circular Dichroïsm

Novel tetraphenylporphyrin-subphthalocyanine conjugates have been prepared and characterized. An analysis of their optical spectroscopy and electronic structures using fluorescence emission and magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations, demonstrates that the two chromophores do not interact to any significant extent.

scholarly journals 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 ◽  
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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