Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases

2015 ◽  
Vol 11 (11) ◽  
pp. 5371-5384 ◽  
Author(s):  
Francesco Muniz-Miranda ◽  
Alfonso Pedone ◽  
Giulia Battistelli ◽  
Marco Montalti ◽  
Julien Bloino ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Room Temperature ◽  
Test Cases ◽  
Td Dft

Preparation and Properties of La2O3-CaO-P2O5 Glasses Doped with Eu3+ Ions

2016 ◽  
Vol 675-676 ◽  
pp. 376-379 ◽  
Author(s):  
Narun Luewarasirikul ◽  
Piyachat Meejitpaisan ◽  
Jakrapong Kaewkhao
Keyword(s):  
Calcium Phosphate ◽  
Molar Volume ◽  
Absorption Spectra ◽  
Room Temperature ◽  
Emission Spectra ◽  
Phosphate Glasses ◽  
Excitation Wavelength ◽  
Melt Quenching ◽  
Volume Measurements ◽  
Doped Glasses

Lanthanum calcium phosphate glasses doped with Eu3+ ions in compositions 20La2O3:10CaO:(70-x)P2O5:xEu2O3 (where x = 0.05, 0.10, 0.50 and 1.50 mol%) were prepared by melt-quenching technique. The density and molar volume measurements were carried out at room temperature. The absorption spectra were investigated in the UV-Vis-NIR region from 200 to 2500 nm. The emission spectra of Eu3+-doped glasses centered at 590 nm (5D0→7F1), 612 nm (5D0→7F2), 652 nm (5D0→7F3) and 699 nm (5D0→7F4) have been observed with 393 nm excitation wavelength.

scholarly journals Spectral properties of coumarin derivatives in various environments

2013 ◽  
Vol 11 (4) ◽  
pp. 492-501 ◽  
Author(s):  
Alzbeta Holubekova ◽  
Pavel Mach ◽  
Jan Urban
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Spectral Properties ◽  
Density Functional ◽  
Water Solution ◽  
Blue Shift ◽  
Coumarin Derivatives ◽  
Complex Environments ◽  
Td Dft ◽  
Solvent Environment

AbstractThe structural and spectral properties of coumarin derivatives in complex environments were investigated within the time-dependent density functional theory (TD DFT). Absorption spectra calculations were obtained at TD PBE0/6-31+G(d,p) level of theory for coumarin47 in the gas-phase and in various polar and non-polar organic solvents. The geometries of coumarins 6, 30, 47 and 522 in the gas phase and in inclusion complexes with the β-cyclodextrin (βCD) were determined by PM3 and DFT (HCTH/6-31G) calculations. Encapsulation of coumarin in βCD and associated changes in electronic structure produced either a red or blue shift in the absorption spectra of coumarins. A proposed cavity model for βCD-coumarin complex in water solution allowed identification of various contributions to the overall shift in the absorption spectra of coumarin upon complex formation in a solvent environment

OPTICAL ABSORPTION AND ESR SPECTRAL STUDIES ON COPPER-DOPED LEAD-CADMIUM GLASSES

2005 ◽  
Vol 19 (03) ◽  
pp. 119-128 ◽  
Author(s):  
M. PRASAD ◽  
M. CHANDRASEKHAR ◽  
V. CHANDRA MOULI
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Room Temperature ◽  
Spectral Studies ◽  
Optical Absorption Spectra ◽  
Prepared Glass ◽  
Spin Resonance ◽  
Spectral Profiles ◽  
Hamiltonian Parameters ◽  
Ligand Bond

The electron spin resonance and optical absorption spectra of PbO-CdO glasses containing 1 mole% CuO have been investigated at room temperature. The optical absorption spectra of all glass samples have exhibited a broad asymmetric absorption band, which corresponds to a d–d transition of Cu 2+ ions. The prepared glass samples have been analyzed as a function of the photon energy. The results are interpreted based on the optical absorption spectral profiles and also the edge values upon the application of Davis and Mott's theory. From the ESR spectral features, the spin Hamiltonian parameters have been evaluated. The bonding coefficients were obtained, in order to elucidate the information on the Cu 2+ ligand bond nature.

scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

scholarly journals Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

2021 ◽  
Vol 8 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Tahir Farooq ◽  
Javed Iqbal
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Capping Agents ◽  
Aromatic Thiol ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Aromatic Thiols ◽  
Capping Ligands ◽  
Homo Lumo

Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

Vibrational analysis of the low resolution absorption spectra of BrClCS and Br2CS

1988 ◽  
Vol 66 (3) ◽  
pp. 359-366 ◽  
Author(s):  
B. Simard ◽  
R. P. Steer ◽  
R. H. Judge ◽  
D. C. Moule
Keyword(s):  
Absorption Spectra ◽  
Room Temperature ◽  
Vibrational Analysis ◽  
Vibrational Frequencies ◽  
Low Resolution ◽  
Barrier Heights ◽  
Vibrational Levels ◽  
Out Of Plane ◽  
The Given

The [Formula: see text] absorption spectra of BrClCS and Br2CS have been photographed under low resolution at room temperature. The electronic origins of BrClCS and Br2CS have been placed at 17116 and 16859 cm−1, respectively. Vibronic analyses show that the molecules are non-planar in their ā states. By fitting quadratic–Gaussian and quadratic–quartic double-minimum potentials to the observed vibrational levels of the out-of-plane manifolds, the equilibrium out-of-plane angles and the barrier heights to molecular inversion have been estimated to be 25 ± 1 deg and 541 ± 10 cm−1 for BrClCS, and 17.5 ± 1 deg and 524 ± 10 cm−1 for Br2CS. In the case of BrClCS, all six ā state vibrational frequencies have been obtained. In the case of Br2CS, only modes 1 (C—S stretch), 2 (symmetric C—Br stretch), 3 (in-plane Br—C—Br scissor), and 4 (out-of-plane bend) are active in the spectrum. Comparisons with other tetraatomic thiocarbonyls support the given assignments.

Sign in / Sign up

Export Citation Format

Share Document