Infrared and NMR spectra, tautomerism, vibrational assignment, normal coordinate analysis, and quantum mechanical calculations of 4-amino-5-pyrimidinecarbonitrile

2013 ◽  
Vol 111 ◽  
pp. 277-289 ◽  
Author(s):  
Mahmoud S. Afifi ◽  
Rabei S. Farag ◽  
Ibrahim A. Shaaban ◽  
Lee D. Wilson ◽  
Wajdi M. Zoghaib ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Normal Coordinate Analysis ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Vibrational Assignment ◽  
Normal Coordinate

Vibration Frequencies and Normal Coordinates of Benzo(c)phenanthrene

2001 ◽  
Vol 56 (6-7) ◽  
pp. 499-504
Author(s):  
Rehab M. Kubba ◽  
Muthana Shanshal
Keyword(s):  
Spectroscopic Data ◽  
Normal Coordinate Analysis ◽  
Quantum Mechanical ◽  
Ir Absorption ◽  
Quantum Mechanical Calculations ◽  
Vibration Frequencies ◽  
Normal Coordinate ◽  
Normal Coordinates ◽  
Comparative Relations

Abstract MINDO/3-FORCES quantum mechanical calculations yielded non-planar (C2) geometry of Ben-zo(c)phenanthrene. The result agrees with the majority of published results but disagrees with others in which a planar (C2 V) structure was accepted in order to simplify the analysis of certain spectroscopic data. Vibration frequencies and IR absorption intensities were calculated then, applying the non-planar (C2) structure. A complete normal coordinate analysis for the molecule is reported. Inspection of these coordinates allowed the discovery of some useful comparative relations between them, which are re­ ported in the paper.

Frequencies and Normal Modes of Benz(a)anthracene. A MINDO/3-FORCES Treatment

2001 ◽  
Vol 56 (6-7) ◽  
pp. 493-498
Author(s):  
Rehab M. Kubba ◽  
Muthana Shanshal
Keyword(s):  
Normal Modes ◽  
Normal Coordinate Analysis ◽  
Quantum Mechanical ◽  
Ir Absorption ◽  
Quantum Mechanical Calculations ◽  
Vibration Frequencies ◽  
Normal Coordinate ◽  
First Time

Abstract Quantum mechanical calculations, based on the MINDO/3-FORCES method, of the vibration fre­quencies and IR absorption intensities of benz(a)anthracene are reported and compared with calculated vibration frequencies of that molecule. For the first time a complete normal coordinate analysis for the molecule is reported. Interesting correlations between vibration motions of the same type but different symmetries are reported.

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