FRONTIER ORBITALS GAP AS A CRITERION FOR CALCULATION OF MICROSCOPIC DISSOCIATION CONSTANT OF GLYCINE

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Irani v.; BOZORGMEHR M.R.; Beyramabadi S.A.

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Seminar: IRANIAN PHYSICAL CHEMISTRY CONFERENCE
Year:2013 | Issue:16

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Title

FRONTIER ORBITALS GAP AS A CRITERION FOR CALCULATION OF MICROSCOPIC DISSOCIATION CONSTANT OF GLYCINE

Author(s)

Irani v. | BOZORGMEHR M.R. | Beyramabadi S.A. | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORY

DISSOCIATION CONSTANT

AMINO ACID

LUMO

Abstract

INTRODUCTION: HOMO AND LUMO ARE ACRONYMS FOR HIGHEST OCCUPIED MOLECULAR ORBITAL AND LOWEST UNOCCUPIED MOLECULAR ORBITAL, RESPECTIVELY. THE ENERGY DIFFERENCE BETWEEN THE HOMO AND LUMO IS TERMED THE HOMO–LUMO GAP. HOMO AND LUMO ARE SOMETIMES REFERRED TO AS FRONTIER ORBITALS [1].FUKUI REALIZED THAT A GOOD APPROXIMATION FOR REACTIVITY COULD BE FOUND BY LOOKING AT THE FRONTIER ORBITALS (HOMO/LUMO). THIS WAS BASED ON THREE MAIN OBSERVATIONS OF MOLECULAR ORBITAL THEORY AS TWO MOLECULES INTERACT: I) THE OCCUPIED ORBITALS OF DIFFERENT MOLECULES REPEL EACH OTHER. II) POSITIVE CHARGES OF ONE MOLECULE ATTRACT THE NEGATIVE CHARGES OF THE OTHER.III) THE OCCUPIED ORBITALS OF ONE MOLECULE AND THE UNOCCUPIED ORBITALS OF THE OTHER (ESPECIALLY THE HOMO AND LUMO) INTERACT WITH EACH OTHER CAUSING ATTRACTION. FROM THESE OBSERVATIONS, FRONTIER MOLECULAR ORBITAL (FMO) THEORY SIMPLIFIES REACTIVITY TO INTERACTIONS BETWEEN THE HOMO OF ONE SPECIES AND THE LUMO OF THE OTHER.IN THIS PROJECT, HOMO-LUMO GAP FOR GLYCINE RESIDUE CALCULATED USING DENSITY FUNCTIONAL THEORY ALONG WITH B3LYP/6-311G++ (2D, 2P) LEVEL. THE FRONTIER ORBITALS RESULTS WAS USED TO ILLUSTRATE GLYCINE ENTITIES INVOLVED IN THERMODYNAMIC CYCLE CONSTRUCTED FOR DETERMINATION OF PKA VALUE OF GLYCINE.

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APA: Copy

Irani, v., BOZORGMEHR, M.R., & Beyramabadi, S.A.. (2013). FRONTIER ORBITALS GAP AS A CRITERION FOR CALCULATION OF MICROSCOPIC DISSOCIATION CONSTANT OF GLYCINE. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/916071/en

Vancouver: Copy

Irani v., BOZORGMEHR M.R., Beyramabadi S.A.. FRONTIER ORBITALS GAP AS A CRITERION FOR CALCULATION OF MICROSCOPIC DISSOCIATION CONSTANT OF GLYCINE. 2013. Available from: https://sid.ir/paper/916071/en

IEEE: Copy

v. Irani, M.R. BOZORGMEHR, and S.A. Beyramabadi, “FRONTIER ORBITALS GAP AS A CRITERION FOR CALCULATION OF MICROSCOPIC DISSOCIATION CONSTANT OF GLYCINE,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2013, [Online]. Available: https://sid.ir/paper/916071/en

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