THE NECESSITY OF SEPARATION OF π- FROM σ-CONTRIBUTIONS OF TOTAL ELECTRON DENSITY TO DEFINE DENSITY-BASED AROMATICITY DESCRIPTORS

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Firouzi Rohoullah; Sharifi Ardani Sahar

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Seminar Paper

Paper Information

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

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Title

THE NECESSITY OF SEPARATION OF π- FROM σ-CONTRIBUTIONS OF TOTAL ELECTRON DENSITY TO DEFINE DENSITY-BASED AROMATICITY DESCRIPTORS

Author(s)

Firouzi Rohoullah | Sharifi Ardani Sahar | Issue Writer Certificate

Keywords

(ANTI) AROMATICITY

ELECTRON DELOCALIZATION

ELECTRON DENSITY

TOPOLOGICAL ANALYSIS

Abstract

INTRODUCTION: DESPITE THE FUNDAMENTAL IMPORTANCE OF AROMATICITY FOR THE RATIONALIZATION OF MANY CHEMICAL OBSERVATIONS, NO GENERALLY ACCEPTABLE DEFINITION OF AROMATICITY YET EXISTS. VARIOUS INDICES FOR AROMATICITY HAVE BEEN PROPOSED THAT EACH OF THEM HAS ITS LIMITATIONS AND AMBIGUITIES. BECAUSE OF THE IMPORTANCE OF ELECTRON DENSITY IN CHEMISTRY, MANY RESEARCH GROUPS FOCUS ON THE RELATIONSHIP BETWEEN THE CONCEPT OF AROMATICITY AND ELECTRON DENSITY WITHIN THE FRAMEWORK OF ITS TOPOLOGICAL ANALYSIS, BUTTHERE IS SOME DOUBT REGARDING THE DOMAIN OF APPLICABILITY OF THESE DESCRIPTORS. HERE, WE ESTABLISH A SPECIAL SCENARIO TO EXTRACT A USEFUL DESCRIPTOR FROM THE ELECTRON DENSITY.

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APA: Copy

Firouzi, Rohoullah, & Sharifi Ardani, Sahar. (2013). THE NECESSITY OF SEPARATION OF π- FROM σ-CONTRIBUTIONS OF TOTAL ELECTRON DENSITY TO DEFINE DENSITY-BASED AROMATICITY DESCRIPTORS. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/914982/en

Vancouver: Copy

Firouzi Rohoullah, Sharifi Ardani Sahar. THE NECESSITY OF SEPARATION OF π- FROM σ-CONTRIBUTIONS OF TOTAL ELECTRON DENSITY TO DEFINE DENSITY-BASED AROMATICITY DESCRIPTORS. 2013. Available from: https://sid.ir/paper/914982/en

IEEE: Copy

Rohoullah Firouzi, and Sahar Sharifi Ardani, “THE NECESSITY OF SEPARATION OF π- FROM σ-CONTRIBUTIONS OF TOTAL ELECTRON DENSITY TO DEFINE DENSITY-BASED AROMATICITY DESCRIPTORS,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2013, [Online]. Available: https://sid.ir/paper/914982/en

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