ChemInform Abstract: The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Micro-Raman, NMR and UV-vis) and DFT Calculations of Antioxidant 3-Alkyl-4- [3-methoxy-4-(4-methylbenzoxy)benzylidenamino] -4,5-dihydro-1H-1,2,4-triazol-5-one Molecule

ChemInform ◽  
2013 ◽  
Vol 44 (48) ◽  
pp. no-no
Author(s):  
Halil Goekce ◽  
Semiha Bahceli ◽  
Onur Akyildirim ◽  
Haydar Yuesek ◽  
Oezlem Guersoy Kol
Keyword(s):  
Dft Calculations ◽  
Spectroscopic Properties ◽  
Molecular Structures

Synthesis, spectroscopic properties and DFT calculations of a novel multipolar azo dye and its zinc(II) complex

2017 ◽  
Vol 84 ◽  
pp. 103-108 ◽  
Author(s):  
Barbara Panunzi ◽  
Fabio Borbone ◽  
Amedeo Capobianco ◽  
Simona Concilio ◽  
Rosita Diana ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Azo Dye ◽  
Spectroscopic Properties

Dithienosilole extended BODIPYs: Synthesis and spectroscopic properties

2019 ◽  
Vol 23 (06) ◽  
pp. 664-670 ◽  
Author(s):  
Yijuan Sun ◽  
Lizhi Gai ◽  
Yitong Wang ◽  
Zhirong Qu ◽  
Hua Lu
Keyword(s):  
Absorption Coefficient ◽  
Dft Calculations ◽  
Knoevenagel Condensation ◽  
Spectroscopic Properties ◽  
Condensation Reactions ◽  
Spectral Bands ◽  
Spectral Shifts ◽  
Td Dft

3,/3,5-Dithienosilole-vinyl-BODIPYs were readily synthesized through Knoevenagel condensation reactions. Spectroscopic properties of two dyes in various solvents were investigated. Dyes 1 and 2 show an absorption maxima at 620 and 738 nm with absorption coefficient of 60900 and 77900 [Formula: see text] cm[Formula: see text] in DCM, respectively. Significant red shifts of the main spectral bands are observed relative to that of the parent 1,3,5,7-tetramethyl-BODIPY. TD-DFT calculations reproduce the spectral shifts and experimental spectra.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

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