How a linear triazene photoisomerizes in a volume-conserving fashion

2018 ◽  
Vol 20 (44) ◽  
pp. 28075-28087 ◽  
Author(s):  
Alireza Marefat Khah ◽  
Lena Grimmelsmann ◽  
Johannes Knorr ◽  
Patrick Nuernberger ◽  
Christof Hättig
Keyword(s):  
Absorption Spectroscopy ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Chemical Calculation ◽  
Reaction Coordinates

Ultrafast photoisomerization mechanism of berenil revealed by transient absorption spectroscopy and ADC(2) quantum chemical calculation of reaction coordinates and spectra.

Photoisomerization of Disperse Red 1 Studied with Transient Absorption Spectroscopy and Quantum Chemical Calculations

2006 ◽  
Vol 110 (43) ◽  
pp. 11926-11937 ◽  
Author(s):  
Mirosława Poprawa-Smoluch ◽  
Jacob Baggerman ◽  
Hong Zhang ◽  
Huub P. A. Maas ◽  
Luisa De Cola ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Absorption Spectroscopy ◽  
Quantum Chemical ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Disperse Red 1

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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