UV−Visible Absorption Spectra of Small Platinum Carbonyl Complexes and Particles: A Density Functional Theory Study

2010 ◽  
Vol 114 (23) ◽  
pp. 6451-6462 ◽  
Author(s):  
Franck Rabilloud ◽  
Moussab Harb ◽  
Hameth Ndome ◽  
Pierre Archirel
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Carbonyl Complexes ◽  
Density Functional Theory Study ◽  
Visible Absorption ◽  
Functional Theory ◽  
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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