Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymers

2014 ◽  
Vol 43 (29) ◽  
pp. 11243-11251 ◽  
Author(s):  
Craig A. Bayse ◽  
Lenora K. Harper ◽  
Jasprina L. Ming ◽  
Robert D. Pike
Keyword(s):  
Dft Calculations ◽  
Coordination Polymers ◽  
Emission Spectra ◽  
Coinage Metal ◽  
Metal Cyanides ◽  
Td Dft

Ligand decoration shifts the excitation and emission spectra of coinage metal cyanides. DFT and TD-DFT calculations are used to identify the MOs involved the transitions that contribute to photoluminescence.

MCD spectroscopy and TD-DFT calculations of low-symmetry acenaphthoporphyrins with dual fluorescence

2013 ◽  
Vol 17 (10) ◽  
pp. 996-1007 ◽  
Author(s):  
John Mack ◽  
Jun Nakamura ◽  
Tetsuo Okujima ◽  
Hiroko Yamada ◽  
Hidemitsu Uno ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Magnetic Circular Dichroism ◽  
Emission Spectra ◽  
Dual Fluorescence ◽  
Band Region ◽  
Td Dft ◽  
Sign Sequence ◽  
Low Symmetry

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of low-symmetry acenaphthoporphyrins with AAAB, ABAB and AABB structures. Evidence for dual fluorescence caused by tautomerism has been identified in the emission spectra of the AAAB and ABAB compounds. The sign sequences observed for the Q and B bands in the MCD spectra have been used to validate the results of the TD-DFT calculations. An anomalous +/- sign sequence is observed in the B band region with ascending energy similar to that reported previously for metal tetraphenyltetraacenaphthoporphyrin complexes.

scholarly journals Experimental and Theoretical Studies of a Spirostannole and Formation of a Pentaorganostannate

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 4993
Author(s):  
Isabel-Maria Ramirez y Medina ◽  
Markus Rohdenburg ◽  
Waldemar Kipke ◽  
Enno Lork ◽  
Anne Staubitz
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Molecular Orbital ◽  
Energy Gap ◽  
Emission Spectra ◽  
Highest Occupied Molecular Orbital ◽  
Td Dft ◽  
Absorbing Material ◽  
Lowest Unoccupied Molecular Orbital ◽  
Experimental And Theoretical Studies

A new spirostannole, 1,1′,3,3′-tetrakis(5-methylthiophen-2-yl)-4,4′,5,5′,6,6′,7,7′-octahydro-2,2′-spirobi[benzo[c]stannole] (4), is synthesised and the molecular structure is compared with the optimised geometry from DFT calculations. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are twice degenerated and show a small HOMO–LUMO energy gap of 3.2 eV. In addition, cyclic voltammetry measurements are conducted and three redox processes are observed. Absorption and emission spectra show maxima at λabs,max 436 nm and λem,max 533 nm, respectively. Spirostannole 4 is a strongly absorbing material, but an extremely weak emitter in solution at 295.15 K. However, when the solution is cooled from 280 to 80 K, the emission becomes visible. The reaction of spirostannole 4 with methyllithium is monitored by NMR spectroscopy at 238.15 K. The 119Sn{1H} NMR signal shifts from −36.0 (4) to −211.0 ppm, which is indicative of the formation of the lithium pentaorganostannate 5. The complex is thermally instable at 295.15 K, but insights into the molecular structure and electronic behaviour are obtained by DFT and TD-DFT calculations.

Synthesis, crystal structures, photophysical, electrochemical studies, DFT and TD-DFT calculations and Hirshfeld analysis of new 2,2′:6′,2′′-terpyridine ligands with pendant 4′-(trimethoxyphenyl) groups and their homoleptic ruthenium complexes

2020 ◽  
Vol 44 (27) ◽  
pp. 11471-11489 ◽  
Author(s):  
Golla Ramesh ◽  
Raghavendra Kumar P. ◽  
Manohar Pillegowda ◽  
Ganga Periyasamy ◽  
P. A. Suchetan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Emission Spectra ◽  
Electrochemical Studies ◽  
Absorption And Emission ◽  
X Ray ◽  
Π Interactions ◽  
Td Dft ◽  
Hirshfeld Analysis ◽  
Terpyridine Ligands

[Ru(L1)2](PF6)2 (1) and [Ru(L2)2](PF6)2 (2): X-ray structures, CH⋯F/O, OH⋯F/N, CH⋯O/π, π⋯π interactions, absorption and emission spectra, DFT/TD-DFT, Hirshfeld analysis.

scholarly journals Photoluminescent Coordination Polymers Based on Group 12 Metals and 1H-Indazole-6-Carboxylic Acid

Inorganics ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 20
Author(s):  
Antonio A. García-Valdivia ◽  
Estitxu Echenique-Errandonea ◽  
Gloria B. Ramírez-Rodríguez ◽  
José M. Delgado-López ◽  
Belén Fernández ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Coordination Polymers ◽  
Density Functional ◽  
Free Ligand ◽  
Emission Spectra ◽  
Point Of View ◽  
Theoretical Point ◽  
Fourier Transformed Infrared Spectroscopy ◽  
3D Network ◽  
The Stability

Two new coordination polymers (CPs) based on Zn(II) and Cd(II) and 1H-indazole-6-carboxylic acid (H2L) of general formulae [Zn(L)(H2O)]n (1) and [Cd2(HL)4]n (2) have been synthesized and fully characterized by elemental analyses, Fourier transformed infrared spectroscopy and single crystal X-ray diffraction. The results indicate that compound 1 possesses double chains in its structure whereas 2 exhibits a 3D network. The intermolecular interactions, including hydrogen bonds, C–H···π and π···π stacking interactions, stabilize both crystal structures. Photoluminescence (PL) properties have shown that compounds 1 and 2 present similar emission spectra compared to the free-ligand. The emission spectra are also studied from the theoretical point of view by means of time-dependent density-functional theory (TD-DFT) calculations to confirm that ligand-centred π-π* electronic transitions govern emission of compound 1 and 2. Finally, the PL properties are also studied in aqueous solution to explore the stability and emission capacity of the compounds.

Three green luminescent cadmium complexes containing 8-aminoquinoline ligands: Syntheses, crystal structures, emission spectra and DFT calculations

2008 ◽  
Vol 128 (10) ◽  
pp. 1665-1672 ◽  
Author(s):  
Heng Xu ◽  
Liang-Fang Huang ◽  
Li-Min Guo ◽  
Yuan-Guang Zhang ◽  
Xiao-Ming Ren ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Emission Spectra ◽  
Cadmium Complexes

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

Exploring of Indole Derivatives for ESIPT Emission: A New ESIPT-based Fluorescence Skeleton and TD-DFT Calculations

2021 ◽  
pp. 113487
Author(s):  
Serdal Kaya ◽  
Hatice Gülten Aydın ◽  
Selbi Keskin ◽  
Zeynep Ekmekci ◽  
Nurettin Menges
Keyword(s):  
Dft Calculations ◽  
Indole Derivatives ◽  
Td Dft
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