scholarly journals ANÁLISE CONFORMACIONAL DE COMPOSTOS DE BIGINELLI COM ATIVIDADE ANTINEOPLÁSICA

2018 ◽  
Vol 35 (4) ◽  
pp. 33
Author(s):  
Marcelo Volpatto Marques ◽  
Denis Russowsky ◽  
L. M. A. Fontoura
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Antineoplastic Activity ◽  
Aryl Group ◽  
Preliminary Step ◽  
Correlation Studies ◽  
Internal Rotations ◽  
Structure Activity ◽  
Ab Initio Hf ◽  
Equilibrium Geometries

Dihydropyrimidinones, such as monastrol and analogues, are heterocycles with known antineoplastic activity. Conformational  analysis represents an important preliminary step in structure-activity correlation studies. Herein we describe the conformational analysis of monastrol and analogues by AM1 semiempirical and ab initio HF/6-31G* calculations. Four equilibrium geometries were found (s-cis/ap, s-cis/sp, strans/ap and s-trans/sp), and the important  internal rotations were those of the ab-unsaturated carbonyl system and of the aryl group connected to the heterocycle

Conformational Analysis (ab Initio HF/3-21G*) and Optical Properties of Symmetrically Disubstituted Terthiophenes

1998 ◽  
Vol 102 (26) ◽  
pp. 5142-5149 ◽  
Author(s):  
Nicolas DiCésare ◽  
Michel Belletête ◽  
Claudio Marrano ◽  
Mario Leclerc ◽  
Gilles Durocher
Keyword(s):  
Optical Properties ◽  
Conformational Analysis ◽  
Ab Initio ◽  
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
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