scholarly journals Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene

2002 ◽  
Vol 23 (9) ◽  
pp. 895-910 ◽  
Author(s):  
Johannes Neugebauer ◽  
Markus Reiher ◽  
Carsten Kind ◽  
Bernd A. Hess
Keyword(s):  
Ir Spectra ◽  
Vibrational Spectra ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Large Molecules ◽  
Calculation Of Vibrational Spectra ◽  
Raman And Ir Spectra

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.

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.

Sign in / Sign up

Export Citation Format

Share Document