Preparation and structure investigation of novel Schiff bases using spectroscopic, thermal analyses and molecular orbital calculations and studying their biological activities

2015 ◽  
Vol 134 ◽  
pp. 155-164 ◽  
Author(s):  
Ehab M. Zayed ◽  
M.A. Zayed ◽  
M. El-Desawy
Keyword(s):  
Molecular Orbital ◽  
Schiff Bases ◽  
Biological Activities ◽  
Thermal Analyses ◽  
Molecular Orbital Calculations ◽  
Structure Investigation

Thermal analyses of some fluoroquinolone pharmaceutical compounds in comparison with molecular orbital calculations

2017 ◽  
Vol 41 (18) ◽  
pp. 10189-10197
Author(s):  
Ali K. Attia ◽  
Mona M. Abdel-Moety ◽  
Samar G. Abdel-Hamid
Keyword(s):  
Thermal Behavior ◽  
Molecular Orbital ◽  
Thermal Analyses ◽  
Pharmaceutical Compounds ◽  
Molecular Orbital Calculations

The thermal behavior and stability of some drugs, such as SPAR, BESI and GEM, were investigated.

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

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