Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and its p-chloro Derivative

2012 ◽  
Vol 28 (3) ◽  
pp. 1517-1529 ◽  
Author(s):  
ANJU SRIVASTAV ◽  
SUBHA R. SAXENA ◽  
SUNIL MISHRA ◽  
Y. SINGH
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Spectroscopic Studies ◽  
Phenoxyacetic Acid ◽  
Chemical Calculation ◽  
Chloro Derivative

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.

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