scholarly journals Comparision of Molecular Geometry Based On Ab Initio (HF) and DFT (B3LYP) and Thermodynamic Parameters of 2-Amino- 4-Methoxy-6-Methyl Pyrimidine

2017 ◽  
Vol 09 (03) ◽  
pp. 85-88
Author(s):  
Lalit Kumar
Keyword(s):  
Ab Initio ◽  
Thermodynamic Parameters ◽  
Molecular Geometry ◽  
Ab Initio Hf

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

2009 ◽  
Vol 919 (1-3) ◽  
pp. 381-388 ◽  
Author(s):  
Hossein Aghabozorg ◽  
Faranak Manteghi ◽  
Mohammad Ghadermazi ◽  
Masoud Mirzaei ◽  
Ali R. Salimi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Ab Initio ◽  
Supramolecular Compound ◽  
Solution Study ◽  
Ab Initio Hf

A study of the vacuum pyrolysis of 1,2,3-benzotriazines. The Hel ultraviolet photoelectron spectra of benzazete and o-benzyne

1995 ◽  
Vol 73 (1) ◽  
pp. 146-149 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
Chandra Deo Roy ◽  
Jiangong Ma
Keyword(s):  
Heat Source ◽  
Ab Initio ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Ionization Energies ◽  
Vacuum Pyrolysis ◽  
Ab Initio Hf

A CW CO2 laser is used as a directed heat source to carry out the vacuum pyrolysis of 1,2,3-benzo-triazine (1a) and 4-methyl-1,2,3-benzotriazine (1b). We report the first HeI photoelectron (pe) spectrum of benzazete (2a), which correlates with ionization energies calculated with HAM/3 using an equilibrium geometry obtained at the ab initio HF/6-31G** level of the theory. The pe spectrum of o-benzyne (3) obtained in this study correlates with the spectrum published by Zhang and Chen, but not with the spectra reported in two earlier publications. Keywords: 1,2,3-benzotriazines, vacuum pyrolysis, HeI ultraviolet photoelectron spectra, benzazete, benzyne.

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