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Information Journal Paper

Title

TOPOLOGICAL ANALYSIS OF THEORETICAL CHARGE DENSITY OF ALKALI METAL CATIONS (LI+, NA+, K+) /CROWN ETHER (18C6) COMPLEXES

Pages

  7-13

Abstract

 The [M (18c6)]+ (M=Li, Na, K and 18c6=18-crown-6) complexes have been chosen as the model systems to investigate the nature of CHEMICAL BONDs between ALKALI METAL cations and large multidentate organic ligands.The B3LYP/6-31+G (d, p) level of calculation has been used for obtaining equilibrium geometries andρ (r) functions (electron density distributions). By the aid of fundamental physical theorems implemented in Quantum Theory of Atoms in Molecules (QTAIM), the structures and the physical nature of CHEMICAL BONDs have been determined for cited species at the mentioned theoretical level. These results establish the metaloxygen in all complexes in this work as ionic. The Li+ shows the COORDINATION number of 3 with 18c6 CROWN ETHER and Na+ and K+ exhibits the COORDINATION number of 6.

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    • Cite

    APA: Copy

    NAJAFPOUR, J., & SADJADI, A.. (2010). TOPOLOGICAL ANALYSIS OF THEORETICAL CHARGE DENSITY OF ALKALI METAL CATIONS (LI+, NA+, K+) /CROWN ETHER (18C6) COMPLEXES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 7(1), 7-13. SID. https://sid.ir/paper/569799/en

    Vancouver: Copy

    NAJAFPOUR J., SADJADI A.. TOPOLOGICAL ANALYSIS OF THEORETICAL CHARGE DENSITY OF ALKALI METAL CATIONS (LI+, NA+, K+) /CROWN ETHER (18C6) COMPLEXES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2010;7(1):7-13. Available from: https://sid.ir/paper/569799/en

    IEEE: Copy

    J. NAJAFPOUR, and A. SADJADI, “TOPOLOGICAL ANALYSIS OF THEORETICAL CHARGE DENSITY OF ALKALI METAL CATIONS (LI+, NA+, K+) /CROWN ETHER (18C6) COMPLEXES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 7, no. 1, pp. 7–13, 2010, [Online]. Available: https://sid.ir/paper/569799/en

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