Theoretical investigations of 1,4-butanediol and 2-butene-1,4-diol cyclodehydration using postprocessing visualization of quantum chemical calculation data

2002 ◽  
Vol 88 (5) ◽  
pp. 670-675 ◽  
Author(s):  
M. Fleisher ◽  
V. Stonkus ◽  
L. Leite ◽  
E. Lukevics
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Calculation Data ◽  
Theoretical Investigations

Study of spontaneous E /Z isomerization of bis[(Z )-cyanomethylidene]-diazapentacyclodienedicarboxylates by 1 H, 13 C, and 15 N NMR spectroscopy, X-ray, and quantum chemical calculation data

2016 ◽  
Vol 55 (6) ◽  
pp. 563-569 ◽  
Author(s):  
Andrei V. Afonin ◽  
Alexander V. Vashchenko ◽  
Alexander I. Albanov ◽  
Valentina V. Nosyreva ◽  
Anastasiya G. Mal'kina ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
X Ray ◽  
Calculation Data

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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