ON THE VALIDITY OF THE MINIMUM ELECTROPHILICITY PRINCIPLE DURING OXIDATION REACTION OF SOME 1, 4-DIHYDROPYRIDINES COMPOUNDS

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MASROOR SOROUSH; FARHADI ASADOLLAH; NOEI JALIL

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Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2014 | Issue:17

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Title

ON THE VALIDITY OF THE MINIMUM ELECTROPHILICITY PRINCIPLE DURING OXIDATION REACTION OF SOME 1, 4-DIHYDROPYRIDINES COMPOUNDS

Author(s)

MASROOR SOROUSH | FARHADI ASADOLLAH | NOEI JALIL | Issue Writer Certificate

Keywords

4-DIHYDROPYRIDINES

CATIONIC

DENSITY FUNCTIONAL THEORY

OXIDATION

ELECTROPHILICITY

GAUSSIAN 98

Abstract

BACKGROUND: THE OXIDATION OF 1, 4-DIHYDROPYRIDINES (1, 4-DHPS) INTO THE CORRESPONDING PYRIDINES IS ONE OF THE MAIN METABOLIC PATHWAYS OF THESE DRUGS. ELECTROPHILICITY HAS BEEN SHOWN TO BE ADEQUATE IN CONSTRUCTING STRUCTURE-STABILITY DIAGRAMS. MINIMUM ELECTROPHILICITY PRINCIPLE (MEP) PROVIDES A ROUGH GUIDE TOWARD LOCATING THE DOMAINS OF STABILITY AND REACTIVITY IN A FITNESS LANDSCAPE [1]. STABILITY OF CATIONIC FORM OF SOME 1, 4-DIHYDROPYRIDINES (DHPS) HAS BEEN ANALYZED WITHIN THIS STUDY BY DENSITY FUNCTIONAL THEORY METHOD (DFT).METHODS: THE GEOMETRIES OF ALL MOLECULAR SYSTEMS STUDIED IN THIS WORK HAVE BEEN FULLY OPTIMIZED AND MINIMUM ELECTROPHILICITY PRINCIPLE OF SOME CATIONIC FORMS CALCULATED FOR THE B3LYP LEVEL WITH THE 6-31G BASIS SET THOUGHT USE OF GAUSSIAN 98 PACKAGE. THE KOOPMANS’ THEOREM (IP »-EHOMO AND EA»-ELUMO) ALLOWS ONE TO WRITE M AND Η IN TERMS OF THE ENERGY OF FRONTIER MOLECULAR ORBITALS: M=1/2(EL+EH); H=1.2 (EL-EH) MINIMUM ELECTROPHILICITY CAN BE CALCULATED BY USING KOOPMANSʼ THEOREM: W=M2/ 2HRESULTS: IN THE FOLLOWING TABLE WE REPORTED THE MINIMUM ELECTROPHILISTY DATA OF SOME CATIONIC FORMS OF 1, 4-DHPS.

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APA: Copy

MASROOR, SOROUSH, FARHADI, ASADOLLAH, & NOEI, JALIL. (2014). ON THE VALIDITY OF THE MINIMUM ELECTROPHILICITY PRINCIPLE DURING OXIDATION REACTION OF SOME 1, 4-DIHYDROPYRIDINES COMPOUNDS. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/910693/en

Vancouver: Copy

MASROOR SOROUSH, FARHADI ASADOLLAH, NOEI JALIL. ON THE VALIDITY OF THE MINIMUM ELECTROPHILICITY PRINCIPLE DURING OXIDATION REACTION OF SOME 1, 4-DIHYDROPYRIDINES COMPOUNDS. 2014. Available from: https://sid.ir/paper/910693/en

IEEE: Copy

SOROUSH MASROOR, ASADOLLAH FARHADI, and JALIL NOEI, “ON THE VALIDITY OF THE MINIMUM ELECTROPHILICITY PRINCIPLE DURING OXIDATION REACTION OF SOME 1, 4-DIHYDROPYRIDINES COMPOUNDS,” presented at the IRANIAN CHEMISTRY CONGRESS. 2014, [Online]. Available: https://sid.ir/paper/910693/en

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