TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 26255-26262 ◽  
Author(s):  
María V. Cooke ◽  
Ivana Malvacio ◽  
Walter J. Peláez ◽  
Ana J. Pepino ◽  
María R. Mazzieri ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Detailed Analysis ◽  
Uv Absorption ◽  
Electronic Transitions ◽  
Absorption Bands ◽  
Td Dft ◽  
First Time

A detailed analysis of the MOs involved in the electronic transitions of 1-benzenesulfonyl-1,2,3,4-tetrahydroquinolines is presented for the first time.

scholarly journals Norharmane rhenium(i) polypyridyl complexes: synthesis, structural and spectroscopic characterization

2015 ◽  
Vol 44 (39) ◽  
pp. 17064-17074 ◽  
Author(s):  
Iván Maisuls ◽  
Ezequiel Wolcan ◽  
Oscar E. Piro ◽  
Gustavo A. Etcheverría ◽  
Gabriela Petroselli ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Spectroscopic Characterization ◽  
Electronic Transitions ◽  
Polypyridyl Complexes ◽  
Td Dft

Novel Re(i) polypyridyl complexes with norharmane as a ligand were obtained and characterized by different techniques. The nature of the electronic transitions was established by TD-DFT calculations.

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).

Spectroscopic signatures of ligand field states in {RuII(imine)} complexes

2016 ◽  
Vol 45 (13) ◽  
pp. 5464-5475 ◽  
Author(s):  
Alejandro Cadranel ◽  
German E. Pieslinger ◽  
Pornthip Tongying ◽  
Masaru K. Kuno ◽  
Luis M. Baraldo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Transient Absorption ◽  
Ligand Field ◽  
Absorption Bands ◽  
Td Dft ◽  
Spectroscopic Signatures ◽  
Decay Cascade

Clear spectroscopic signatures of ligand field states in the MLCT decay cascade of trans-[Ru(L)4(NCS)2] (L = pyridine or 4-methoxypyridine) were found. (TD)DFT calculations reveal the presence of both MLCT and LMCT transient absorption bands.

The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine)

2003 ◽  
Vol 68 (1) ◽  
pp. 89-104 ◽  
Author(s):  
Stanislav Záliš ◽  
Antonín Vlček ◽  
Chantal Daniel
Keyword(s):  
Excited States ◽  
Substitution Effect ◽  
Electronic Transitions ◽  
Ligand Field ◽  
Metal Carbonyls ◽  
Electron Density Redistribution ◽  
Time Resolved ◽  
Model Complex ◽  
Td Dft ◽  
Time Resolved Infrared Spectroscopy

This contribution presents the results of the TD-DFT and CASSCF/CASPT2 calculations on [W(CO)4(MeDAB)] (MeDAB = N,N'-dimethyl-1,4-diazabutadiene), [W(CO)4(en)] (en = ethylenediamine), [W(CO)5(py)] (py = pyridine) and [W(CO)5(CNpy)] (CNpy = 4-cyanopyridine) complexes. Contrary to the textbook interpretation, calculations on the model complex [W(CO)4(MeDAB)] and [W(CO)5(CNpy)] show that the lowest W→MeDAB and W→CNpy MLCT excited states are immediately followed in energy by several W→CO MLCT states, instead of ligand-field (LF) states. The lowest-lying excited states of [W(CO)4(en)] system were characterized as W(COeq)2→COax CT excitations, which involve a remarkable electron density redistribution between axial and equatorial CO ligands. [W(CO)5(py)] possesses closely-lying W→CO and W→py MLCT excited states. The calculated energies of these states are sensitive to the computational methodology used and can be easily influenced by a substitution effect. The calculated shifts of [W(CO)4(en)] stretching CO frequencies due to excitation are in agreement with picosecond time-resolved infrared spectroscopy experiments and confirm the occurrence of low-lying M→CO MLCT transitions. No LF electronic transitions were found for either of the complexes studied in the region up to 4 eV.

The synthesis of polymeric dyes based on waterborne polyurethane: a reaction kinetics study using UV absorption spectroscopy

2020 ◽  
Vol 44 (7) ◽  
pp. 2930-2940 ◽  
Author(s):  
Jun Zhu ◽  
Jie Li ◽  
Chao Sang ◽  
Yunjun Luo
Keyword(s):  
Reaction Kinetics ◽  
Absorption Spectroscopy ◽  
Waterborne Polyurethane ◽  
Uv Absorption ◽  
Kinetics Study ◽  
Uv Absorption Spectroscopy ◽  
First Time ◽  
Polymeric Dyes

The preparation of waterborne polyurethane based polymeric dyes (DWPU) with anthraquinone chromophores was monitored by using UV absorption spectroscopy for the first time.

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

Synthesis of Galactomannan Sulfate-Citrate

2022 ◽  
Vol 1049 ◽  
pp. 218-223
Author(s):  
Aleksandr S. Kazachenko ◽  
Yuriy N. Malyar ◽  
Anna S. Kazachenko
Keyword(s):  
Biological Activity ◽  
Ftir Spectroscopy ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
X Ray ◽  
Mixed Ester ◽  
First Time ◽  
Derivatives Of

Sulfated derivatives of polysaccharides have anticoagulant, hypolipedimic and other biological activity. In this work, a complex mixed ester of galactomannan, its sulfate-citrate, was obtained for the first time. The introduction of citrate and sulfate groups was proved by FTIR spectroscopy by the appearance of corresponding absorption bands. It was shown by X-ray diffraction that the introduction of the citrate group leads to the amorphization of the galactomannan structure.

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