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Information Journal Paper

Title

INVESTIGATE SUBSTITUTIONS ELECTRONIC EFFECTS ON CHELETROPIC REACTION SULFONE WITH AB INITIO AND DFT CALCULATIONS

Pages

  9-11

Abstract

 In this research Ab initio and DFT calculations were used to investigate the substitutions groups ELECTRONIC EFFECTS CF3, CCl3 and CBr3 on CHELETROPIC REACTION of 2,5-Dihydrothiophene sulfone. The rate and activation energy of CHELETROPIC REACTIONs were investigate. the trend of reactions ELECTRONIC EFFECTS of trans state were studied with B3L YP/3-21 G levels of theory. The results of the electronegativity, the band length, MULIKEN CHARGE and electronic occupancy data showed that in Steric effects and ELECTRONIC EFFECTS are effective on reaction rate and activation energy of CHELETROPIC REACTION. These results are in good agreement with experimental data. Trans-2,5- three chloro metyl SULFOLEN has the highest activation energy and the lowest rate of reaction.

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    APA: Copy

    PIKI, PARASTO, JAVANSHIR, ZAHRA, & JAMEBOZORGI, SAIED. (2014). INVESTIGATE SUBSTITUTIONS ELECTRONIC EFFECTS ON CHELETROPIC REACTION SULFONE WITH AB INITIO AND DFT CALCULATIONS. THE APPLICATION OF CHEMISTRY IN ENVIRONMENT, 5(17), 9-11. SID. https://sid.ir/paper/236380/en

    Vancouver: Copy

    PIKI PARASTO, JAVANSHIR ZAHRA, JAMEBOZORGI SAIED. INVESTIGATE SUBSTITUTIONS ELECTRONIC EFFECTS ON CHELETROPIC REACTION SULFONE WITH AB INITIO AND DFT CALCULATIONS. THE APPLICATION OF CHEMISTRY IN ENVIRONMENT[Internet]. 2014;5(17):9-11. Available from: https://sid.ir/paper/236380/en

    IEEE: Copy

    PARASTO PIKI, ZAHRA JAVANSHIR, and SAIED JAMEBOZORGI, “INVESTIGATE SUBSTITUTIONS ELECTRONIC EFFECTS ON CHELETROPIC REACTION SULFONE WITH AB INITIO AND DFT CALCULATIONS,” THE APPLICATION OF CHEMISTRY IN ENVIRONMENT, vol. 5, no. 17, pp. 9–11, 2014, [Online]. Available: https://sid.ir/paper/236380/en

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