THEORETICAL STUDY OF π-π STACKING INTERACTIONS IN SUBSTITUTED-CORONENE||CYCLOOCTATETRAENE COMPLEXES: A SYSTEM WITHOUT DIRECT ELECTROSTATIC EFFECTS OF SUBSTITUENTS

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KARIMI POUYA

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2016 | Volume:12 | Issue:4 Page(s): 359-368

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Title

THEORETICAL STUDY OF π-π STACKING INTERACTIONS IN SUBSTITUTED-CORONENE||CYCLOOCTATETRAENE COMPLEXES: A SYSTEM WITHOUT DIRECT ELECTROSTATIC EFFECTS OF SUBSTITUENTS

Author(s)

KARIMI POUYA | Issue Writer Certificate

Keywords

CORONENE

CYCLOOCTATETRAENE π-π

STACKING

NMR

COUPLING CONSTANT

Abstract

Stability of the ,p-p STACKING interactions in the substituted-CORONENE||cyclooctatetraene complexes was studied using the computational quantum chemistry methods (where || denotes p–p STACKING interaction, and substituted-CORONENE is CORONENE which substituted with four similar X groups, X=OH, SH, H, F, CN, and NO). There are meaningful correlations between changes of geometrical parameters and topological properties of the electron charge densities at ring critical points due to formation of complexes and ,-, STACKING binding energies. In these complexes both electron with drawing and electron-donating substituents lead to larger binding energies compared to X=H (unsubsitituetted-CORONENE||cyclooctatetraene complex). This finding was interpreted on the basis of NMR data, especially spin-spin COUPLING CONSTANTs between C atoms of cyclooctatetraene and C atoms at central rings of substituted-CORONENEs. Herein, relationships between the p–p STACKING binding energy (-ΔE) values and, through-space C-C spin-spin COUPLING CONSTANTs (JC-C) in the substitutedCORONENE|| cyclooctatetraene complexes has been investigated in the complexes without direct electrostatic effects of substituents.

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APA: Copy

KARIMI, POUYA. (2016). THEORETICAL STUDY OF π-π STACKING INTERACTIONS IN SUBSTITUTED-CORONENE||CYCLOOCTATETRAENE COMPLEXES: A SYSTEM WITHOUT DIRECT ELECTROSTATIC EFFECTS OF SUBSTITUENTS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 12(4), 359-368. SID. https://sid.ir/paper/675022/en

Vancouver: Copy

KARIMI POUYA. THEORETICAL STUDY OF π-π STACKING INTERACTIONS IN SUBSTITUTED-CORONENE||CYCLOOCTATETRAENE COMPLEXES: A SYSTEM WITHOUT DIRECT ELECTROSTATIC EFFECTS OF SUBSTITUENTS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2016;12(4):359-368. Available from: https://sid.ir/paper/675022/en

IEEE: Copy

POUYA KARIMI, “THEORETICAL STUDY OF π-π STACKING INTERACTIONS IN SUBSTITUTED-CORONENE||CYCLOOCTATETRAENE COMPLEXES: A SYSTEM WITHOUT DIRECT ELECTROSTATIC EFFECTS OF SUBSTITUENTS,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 12, no. 4, pp. 359–368, 2016, [Online]. Available: https://sid.ir/paper/675022/en

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