Quantum chemical calculation of force constants and vibrational spectra

1986 ◽  
Vol 141 ◽  
pp. 145-152 ◽  
Author(s):  
G. Fogarasi ◽  
P. Pulay
Keyword(s):  
Vibrational Spectra ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Force Constants ◽  
Chemical Calculation

scholarly journals Theoretical Investigation of the Modeling of Indole –dichlormethane Hydrogen Bonding in Different Solvents

2021 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y.Sheena Mary ◽  
Y.Shyma Mary
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Investigation ◽  
Molecular Interactions ◽  
Vibrational Spectra ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Spectral Characteristics ◽  
Chemical Calculation ◽  
Peak Location ◽  
The Impact

Abstract Theoretical vibrational spectra of indole (IND) and its binary combination with dichloromethane (DC) in various solvents were computed to track the impact of molecular interactions on drug spectral characteristics. When transitioning from plain drug to complexes, 3561.26 cm− 1 mode of the IND displays a substantial shift in peak location. The 3561.26 band shows (~ 15.58) red shift upon dilution. The geometry of drug and IND-DC complex in various solvents was calculated using quantum chemical calculation utilizing DFT.

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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