Theoretical study of fragmentation pathways and product distribution of deprotonated aspartic acid

2017 ◽  
Vol 1099 ◽  
pp. 1-7 ◽  
Author(s):  
Zu-xu Chen ◽  
Hua Zhong ◽  
Hai-tao Yu
Keyword(s):  
Aspartic Acid ◽  
Theoretical Study ◽  
Product Distribution ◽  
Fragmentation Pathways

Theoretical Study of the Fragmentation Pathways of Norbornane in Its Doubly Ionized Ground State

2007 ◽  
Vol 111 (42) ◽  
pp. 10834-10848 ◽  
Author(s):  
Stefan Knippenberg ◽  
Balázs Hajgató ◽  
Jean-Pierre François ◽  
Michael S. Deleuze
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Fragmentation Pathways

scholarly journals Experimental and theoretical study of Aspartic acid

2019 ◽  
Keyword(s):  
Aspartic Acid ◽  
Single Molecule ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Experimental Ir ◽  
Vibrational Bands ◽  
Computational Research ◽  
Ir And Raman ◽  
Dielectric Environment

The aim of this research is to detect zwittterionic structure of the aspartic acid and confirm the experimental spectra with quantum chemical calculations. The experimental IR and Raman spectra of aspartic acid powder show no vibrational bands of OH and NH stretching in expected spectral region. We assume that zwitterionic structure of aspartic acid is responsible for lowering the frequencies of these vibrations. An extensive experimental and computational research supports this assumption. Our DFT calculation strongly suggests the need for the dielectric environment in order to stabilize the zwitterionic structure of a single molecule. The network of intermolecular hydrogen bonding between aspartic acid molecules provides this dielectric environment. The DFT quantum mechanical calculations corroborate this assumption by optimizing a four-member group of molecules, which also gives an explanation of broad IR spectrum lines.

scholarly journals Adsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical Study

Langmuir ◽  
2020 ◽  
Vol 36 (32) ◽  
pp. 9399-9411
Author(s):  
Wilson Quevedo ◽  
Jorge Ontaneda ◽  
Alexander Large ◽  
Jake M. Seymour ◽  
Roger A. Bennett ◽  
...  
Keyword(s):  
Aspartic Acid ◽  
Theoretical Study

scholarly journals Syntone Chemistry. Theoretical Study on the Formation of Cysteine, Aspartic Acid, Asparagine and Threonine

2020 ◽  
Vol 71 (7) ◽  
pp. 278-283
Author(s):  
Gheorghe Surpateanu ◽  
Ileana Denisa Nistor ◽  
Ana-Maria Georgescu ◽  
Neculai Catalin Lungu
Keyword(s):  
Amino Acids ◽  
Carbon Monoxide ◽  
Theoretical Model ◽  
Aspartic Acid ◽  
Low Temperatures ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Reaction With Water

In this paper is presented a theoretical study of chemical reactivity on the formation of four proteinogenic amino acids: cysteine, aspartic acid, asparagine and threonine. According to a theoretical model based on three syntons: methylene, nitrene and carbon monoxide at low temperatures, aziridinone would be formed first. This one, with methylene and carbon monoxide forms further the precursors intermediates of these four proteinogenic amino acids. Finally, the precursors in reaction with water, a key component of the primary atmosphere, lead to amino acids specified above. The study is mainly based on quantum mechanical calculations, B88-LYP DFT. Methylaziridonil, aziridonilacetyl and ethylaziridonil radicals should be formed at low temperature, which finally in reaction with water will form cysteine, aspartic acid, asparagine and threonine.

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