Synthesis, structural, hirshfeld surface, spectroscopic studies and quantum chemical calculation of the proton transfer complex between 2-amino-4-hydroxy-6-methylpyrimidine and salicylic acid

2018 ◽  
Vol 1171 ◽  
pp. 438-448 ◽  
Author(s):  
Ziya Afroz ◽  
Mohd Faizan ◽  
Mohammad Jane Alam ◽  
Vítor Hugo Nunes Rodrigues ◽  
Shabbir Ahmad ◽  
...  
Keyword(s):  
Salicylic Acid ◽  
Proton Transfer ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Spectroscopic Studies ◽  
Hirshfeld Surface ◽  
Chemical Calculation

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

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