Confinement Effects on UV–Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case

2013 ◽  
Vol 4 (8) ◽  
pp. 1239-1243 ◽  
Author(s):  
Gregorio García ◽  
Ilaria Ciofini ◽  
Manuel Fernández-Gómez ◽  
Carlo Adamo
Keyword(s):  
Carbon Nanotube ◽  
Absorption Spectra ◽  
Test Case ◽  
Confinement Effects ◽  
Visible Absorption ◽  
Uv Visible ◽  
Β Carotene

Simulation of the UV/Visible Absorption Spectra of Fluorescent Protein Chromophore Models

ChemPhotoChem ◽  
2017 ◽  
Vol 1 (6) ◽  
pp. 281-296 ◽  
Author(s):  
Freddy Zutterman ◽  
Vincent Liégeois ◽  
Benoît Champagne
Keyword(s):  
Absorption Spectra ◽  
Fluorescent Protein ◽  
Visible Absorption ◽  
Uv Visible

UV-visible absorption spectra and luminescence of the pesticide fenarimol

1997 ◽  
Vol 53 (14) ◽  
pp. 2679-2684 ◽  
Author(s):  
M Conceição ◽  
D.A Mateus ◽  
Abı́lio M da Silva ◽  
Hugh D Burrows
Keyword(s):  
Absorption Spectra ◽  
Visible Absorption ◽  
Uv Visible

UV–visible absorption spectra of silicon CVD intermediates

2008 ◽  
Vol 516 (5) ◽  
pp. 517-520 ◽  
Author(s):  
Seigo Nakamura ◽  
Akira Matsugi ◽  
Akio Susa ◽  
Mistuo Koshi
Keyword(s):  
Absorption Spectra ◽  
Visible Absorption ◽  
Uv Visible

Gas-Phase UV/Visible Absorption Spectra of HOBr and Br2O

1995 ◽  
Vol 99 (4) ◽  
pp. 1143-1150 ◽  
Author(s):  
John J. Orlando ◽  
James B. Burkholder
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Visible Absorption ◽  
Uv Visible

Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Bapan Saha ◽  
Pradip Kumar Bhattacharyya
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Structural Parameters ◽  
Visible Absorption ◽  
Functional Theory ◽  
Solvent Phase ◽  
Visible Spectra ◽  
Td Dft ◽  
Uv Visible

Abstract Effect of heteroatoms viz. BN and substituents viz. –Me (methyl), –OH (hydroxyl), –NH2 (amine), –COOH (carboxyl), and –CN (cyano) on the structural parameters, global reactivity, aromaticity, and UV-visible spectra of pyrene are studied with the help of density functional theory (DFT). Global reactivity parameters such as global hardness (η) and electrophilicity (ω) are calculated using density functional reactivity theory (DFRT). Time dependent density functional theory (TD-DFT) is explored for interpreting the UV-visible absorption spectra. Aromaticity of the pyrene rings are predicted from the nucleus independent chemical shift (NICS) values. Presence of BN unit and substituent induces reasonable impact on the studied parameters. The observed absorption spectra lie predominantly within the UV-region (both blue and red shifts are observed in presence of BN and substituent). HOMO energy and absorption spectra are affected nominally in solvent phase.

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