Probing Lewis Acid–Base Interactions with Born–Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2

2015 ◽  
Vol 119 (26) ◽  
pp. 8397-8405 ◽  
Author(s):  
Benedito J. Costa Cabral ◽  
Roberto Rivelino ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Lewis Acid ◽  
Electronic Absorption ◽  
Supercritical Co2 ◽  
Acid Base

Cyan Fluorescent Protein: Molecular Dynamics, Simulations, and Electronic Absorption Spectrum

2005 ◽  
Vol 109 (50) ◽  
pp. 24121-24133 ◽  
Author(s):  
Isabelle Demachy ◽  
Jacqueline Ridard ◽  
Hélène Laguitton-Pasquier ◽  
Elodie Durnerin ◽  
Germain Vallverdu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Molecular Dynamics Simulations ◽  
Electronic Absorption ◽  
Fluorescent Protein ◽  
Cyan Fluorescent Protein ◽  
Dynamics Simulations ◽  
Protein Molecular Dynamics

Explicit Aqueous Solvation Treatment of Epinephrine from Car–Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum

2018 ◽  
Vol 122 (35) ◽  
pp. 8439-8450 ◽  
Author(s):  
Arsênio P. V. Neto ◽  
Daniel F. Scalabrini Machado ◽  
Thiago O. Lopes ◽  
Ademir J. Camargo ◽  
Heibbe C. B. de Oliveira
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Aqueous Solvation

Ortho effects on the change in electronic absorption spectrum of pyridinium salts of saturated bromohydrocarbon

2009 ◽  
Vol 74 (5) ◽  
pp. 1084-1089 ◽  
Author(s):  
Jin-Ling Song ◽  
Li-Ming Gong ◽  
Shou-Ai Feng ◽  
Jiang-Hong Zhao ◽  
Jian-Feng Zheng ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Pyridinium Salts

The electronic spectra of phenyl radicals

1965 ◽  
Vol 287 (1411) ◽  
pp. 457-470 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Ground State ◽  
Electronic Spectra ◽  
Flash Photolysis ◽  
Visible Region ◽  
Electronic Configuration ◽  
Vibrational Structure ◽  
Fundamental Frequencies

An electronic absorption spectrum, attributed to phenyl, has been observed in the visible region with origin at 18 908 cm -1 after flash photolysis of benzene and halogenobenzenes. Similar spectra of fluoro, chloro and bromo phenyl are observed after flash photolysis of disubstituted benzenes. The vibrational structure of the phenyl spectrum has been analysed in terms of two fundamental frequencies at 571 and 896 cm -1 which correspond to the e 2 g and a 1 g frequencies of the B 2 u state of benzene. The ground state of phenyl has a π 6 n electronic configuration and the observed transition is interpreted as 2 A 1 → 2 B 1 resulting from a π → n excitation.

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