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Title

THERMODYNAMIC CONTROL IN SOME OF A SYMMETRIC AND AN ASYMMETRIC 1,4-DIHYDROPYRIDINES: DFT STUDY

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Abstract

 FOR THE PAST 40 YEARS DENSITY FUNCTIONAL THEORY HAS BEEN THE DOMINANT METHOD FOR THE QUANTUM MECHANICAL SIMULATION OF PERIODIC SYSTEMS. IN RECENT YEARS IT HAS ALSO BEEN ADOPTED BY QUANTUM CHEMISTS AND IS NOW VERY WIDELY USED FOR THE SIMULATION OF ENERGY SURFACES IN MOLECULES. IN THIS STUDY, WE CALCULATE THE DH¦° AND DG¦° FORMATION ASYMMETRIC 1,4- DIHYDROPYRIDINES BY DFT METHOD. ALL CALCULATED ARE CARRY OUT WITH B3LYP/6-31G LEVELS. ...

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