Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study

2016 ◽  
Vol 120 (29) ◽  
pp. 5816-5825
Author(s):  
Kushal Shrestha ◽  
Kyle A. Virgil ◽  
Elena Jakubikova
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Td Dft ◽  
Orbital Space

TD-DFT study of the electronic absorption spectra of iron(III) monoisothiocyanate

Polyhedron ◽  
2015 ◽  
Vol 90 ◽  
pp. 41-46
Author(s):  
Erika Elijošiutė ◽  
Dalia Jankūnaitė ◽  
Olegas Eicher-Lorka
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Dft Study ◽  
Td Dft

Stereochemistry of [carbonato-bis((S)-prolinato)]cobaltate(III) anion

1984 ◽  
Vol 49 (3) ◽  
pp. 680-683 ◽  
Author(s):  
Bohumil Hájek ◽  
Dagmar Sýkorová ◽  
Jiří Chyba
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Cd Spectra

The λ-C1-cis(N), δ-C1-cis(N), λ-C2-cis(N) and δ-C2-cis(N) isomers of the complex K[Co((S)-Pro)2CO3] were chromatographically separated and characterized by their electronic absorption spectra and CD spectra.

Photocolouration of 2,4,4,6-Tetraaryl-4H-pyrans and Their Heteroanalogues: Importance of Hypervalent Photoisomers

1995 ◽  
Vol 60 (10) ◽  
pp. 1621-1633 ◽  
Author(s):  
Stanislav Böhm ◽  
Mojmír Adamec ◽  
Stanislav Nešpůrek ◽  
Josef Kuthan
Keyword(s):  
Reaction Kinetics ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Theoretical Data ◽  
Order Reaction ◽  
Bleaching Process ◽  
First Order ◽  
Photodegradation Products ◽  
Hypervalent Molecules

Molecular geometries of 2,4,4,6-tetraphenyl-4H-pyran (Ia), 4,4-(biphenyl-2,2e-diyl)-2,6-diphenyl-4H-pyran (Ib) and their heterocyclic isomers II-V were optimized by the PM3 method and used for the calculation of electronic absorption spectra by the CNDO/S-CI procedure. Comparison of the theoretical data with experimental UV-VIS absorption spectra made possible to select hypervalent molecules IIIa, IIIb, IVa and IVb being responsible for the photocolouration of 4H-pyrans Ia, Ib, while compounds Va, Vb, VI and VII come into account as possible photodegradation products. The bleaching process of the UV illuminated compound Ia is analyzed in terms of dispersive first-order reaction kinetics.

Niobocene Dichloride and Niobocene Diiodide: Electronic Absorption Spectra and Electron Spin Resonance

1998 ◽  
Vol 63 (5) ◽  
pp. 628-635 ◽  
Author(s):  
Jana Holubová ◽  
Zdeněk Černošek ◽  
Ivan Pavlík
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Point Group ◽  
Esr Spectra ◽  
Ligand Field ◽  
Orbital Interaction ◽  
Symmetry Point Group ◽  
Spin Orbital ◽  
Halide Ligands

The effect of the halide ligand on the bonding of niobium in niobocene dichloride and niobocene diiodide was investigated. The electronic absorption spectra of the two compounds in the range of d-d transitions were resolved into four bands corresponding to transitions of the d1 electron between five frontier orbitals in a molecule of symmetry point group C2v. The energies of the frontier molecular orbitals were determined relatively to the energy of the orbitals in the spherically symmetric ligand field formed by the appropriate halide ligands. The effect of the halide ligands on the spin-orbital interaction of the HOMO orbital is discussed qualitatively on the basis the ESR spectra.

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