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Information Seminar Paper

Title

A COMPUTATIONAL STUDY ON AIM, NBO AND NMR ANALYSES OF CATION–π INTERACTION

Pages

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Abstract

 THE NATURE OF THE COMPLEXES OF CATION NA+WITH DIFFERENT P-SYSTEMSSUCH AS PARA-SUBSTITUTED (R= CL AND NH2) BENZENE DERIVATIVES HAVE BEEN INVESTIGATED BY UB3LYP METHOD USING 6-311++G** BASIS SET. THE NATURAL BOND ORBITAL (NBO) ANALYSIS AND THE BADER’S QUANTUM THEORY OF ATOMS IN MOLECULES (AIMS) WERE USED TO ELUCIDATE THE INTERACTION CHARACTERISTICS OF THESE COMPLEXES.FURTHERMORE, THE EFFECTS OF INTERACTIONS ON SOME NMR DATA ARE ALSO EVALUATED.

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  • Cite

    APA: Copy

    RAISSI, H., & KHAN MOHAMMADI, A.. (2013). A COMPUTATIONAL STUDY ON AIM, NBO AND NMR ANALYSES OF CATION–π INTERACTION. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/915000/en

    Vancouver: Copy

    RAISSI H., KHAN MOHAMMADI A.. A COMPUTATIONAL STUDY ON AIM, NBO AND NMR ANALYSES OF CATION–π INTERACTION. 2013. Available from: https://sid.ir/paper/915000/en

    IEEE: Copy

    H. RAISSI, and A. KHAN MOHAMMADI, “A COMPUTATIONAL STUDY ON AIM, NBO AND NMR ANALYSES OF CATION–π INTERACTION,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2013, [Online]. Available: https://sid.ir/paper/915000/en

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