آخر اخبار المجلة
    Iranian Journal of Organic Chemistry ( علمي بحثي )
  • الأعداد السابقة

  • مقدمة في المجلة
    علمی

    Iranian Journal of Organic Chemistry (Iran JOC) is published quarterly by the Islamic Azad University of Qaemshahr. Copyright is reserved by the Islamic Azad University of Qaemshahr.
    The Iranian Journal of Organic Chemistry is an open access scientific international journal which covers fundamental research in theory and practice organic chemistry, including organic synthesis, organic reactions, natural product chemistry and structural investigations. Iran JOC is published every three month by Islamic Azad University of Qaemshahr, Qaemshahr, Islamic Republic of Iran. The journal publishes full research papers, communications and reviews in English. All enquiries to the editorial office and the support team should be written in English
    Abbreviation:
    Iran J. Org. Chem.
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    The author warrants that this research work has not been published and will not be published elsewhere prior to publication by the publisher. By submitting a typescript, the authors agree that the copyright for their paper is transferred to the publisher, if and when the paper is accepted for publication.
     

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      1 - Mechanistic Investigation of the [1+4] Cycloaddition Reaction Between Alkyl Isocyanides and 3-benzylidene-2,4-pentanedione: A Theoretical Study
      Mohammad Zakarianezhad Batoul Makiabadi Atefeh Abbaslou
      The stepwise reaction mechanism of the [1+4] cycloaddition reaction between alkyl isocyanides (contains methyl benzene isocyanide, tert-butyl isocyanide, cyclohexyl isocyanide) with 3-Benzylidene-2,4-pentanedione both in the gas phase and in solvent was studied theoreti أکثر
      The stepwise reaction mechanism of the [1+4] cycloaddition reaction between alkyl isocyanides (contains methyl benzene isocyanide, tert-butyl isocyanide, cyclohexyl isocyanide) with 3-Benzylidene-2,4-pentanedione both in the gas phase and in solvent was studied theoretically with B3LYP method using 6-311++G(d,p) basis set. The potential energy of all structures participated in the reaction path has been evaluated. The quantum mechanical calculation was performed to gain a better understanding of the most important geometrical parameters, determine the solvent effect, and the effect of different substituted groups on the potential energy surfaces. Unexpectedly, the second step of all reactions was recognized as the rate-determining step. The best product configuration was recognized based upon the quantum mechanical calculations. The natural bond orbital method (NBO) applied for a better understanding of molecular interaction. The final rate equation shows that the overal reaction rate is second order which depends on the R1 and R2 concentration. The order of reaction with respect to each reactant is one. articledetails تفاصيل المقالة

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  • البريد الإلکتروني
    العنوان
    Any question or /inquiry should be sent to E-mail: Khalilzadeh_iranjoc@yahoo.com,  Office Tel. No: (+98) 11-42155223 Postal Code: 4765161964 PO Box: 163 Address:  Islamic Azad University (Qaemshahr  Branch),  7 km Allameh Tabarsi St. (Nezami Road), Qaemshahr, Iran
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