Quantum chemical calculation of geometry, vibration spectrum, absorption and emission spectrum of p-cyano-p′-methyl thiodiphenylacetylene

1994 ◽  
Vol 183 (1) ◽  
pp. 85-94 ◽  
Author(s):  
Anders Broo
Keyword(s):  
Emission Spectrum ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Chemical Calculation ◽  
Absorption And Emission

scholarly journals VIBRATION SPECTRUM AND MOLECULAR STRUCTURE OF 3-AMINOPHTHALIMIDE BY IR SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATION

2018 ◽  
Vol 59 (3) ◽  
pp. 35
Author(s):  
Denis S. Savelyev ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Molecular Structure ◽  
Ir Spectroscopy ◽  
Ir Spectra ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Low Frequency ◽  
Chemical Calculation ◽  
Chemical Methods ◽  
Quantum Chemical Methods

The IR spectra of solid 3-aminophthalimide (3-AF) were obtained and interpreted. Quantum-chemical calculations of vibration spectra were performed at different theory levels. Comparison of experimental and calculated IR spectra shows a variability of quantum chemical methods in predicting vibration spectrum in low-frequency field and fine features of geometric structure of the molecule of 3-AF.

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.

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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