scholarly journals Syntone Chemistry. Theoretical study on the formation of glycine, alannine and serine

2019 ◽  
Vol 70 (5) ◽  
pp. 1707-1711
Author(s):  
Gheorghe Surpateanu ◽  
Ileana Denisa Nistor ◽  
Ana-Maria Georgescu ◽  
Neculai Catalin Lungu

Three synthons: methylene, nitrene and carbon monoxide form aziridinone in the presence of molecular nitrogen at low temperatures. This one, in contact with the same three synthons could form the precursors of the first proteinogenic amino acids. This paper is a theoretical, thermodynamically and reactivity study concerning the formation of the three previously named amino acids at low temperature conditions. The key intermediates are identified in the formation of the three amino acids: aziridinone, aziridinonil and methyl-aziridinonil radicals. The quantitative results, enthalpies of formation, reaction enthalpies and free energies were taken from quantum mechanical calculations acquired by density functional method (DFT): B88-LYP.

2013 ◽  
Vol 750-752 ◽  
pp. 1848-1851
Author(s):  
Xiu Lin Zeng ◽  
Xue Hai Ju

The density functional method of wB97xD in combination of 6-31+G** basis set was applied to the study of the heterodimers between hexahydro-1,3,5-trinitro-1,3,5-triazine and water. Three stable dimers were located. The binding energies have been corrected for the zero-point vibrational and basis set superposition errors. The largest corrected binding energy is 26.21 kJ/mol. Natural bond orbital analyses and frequency calculations were performed on each optimized structure. The thermodynamic properties of enthalpies, entropies and Gibbs free energies in the dimerization process were presented.


2010 ◽  
Vol 146-147 ◽  
pp. 966-971
Author(s):  
Qi Hua Jiang ◽  
Hai Dong Zhang ◽  
Bin Xiang ◽  
Hai Yun He ◽  
Ping Deng

This work studies the aggregation of an synthetic ultraviolet absorbent, named 2-hydroxy-4-perfluoroheptanoate-benzophenone (HPFHBP), in the interface between two solvents which can not completely dissolve each other. The aggregation is studied by computer simulations based on a dynamic density functional method and mean-field interactions, which are implemented in the MesoDyn module and Blend module of Material Studios. The simulation results show that the synthetic ultraviolet absorbent diffuse to the interface phase and the concentration in the interface phase is greater than it in the solvents phase.


2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.


2002 ◽  
Vol 65 (16) ◽  
Author(s):  
Mads Brandbyge ◽  
José-Luis Mozos ◽  
Pablo Ordejón ◽  
Jeremy Taylor ◽  
Kurt Stokbro

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