A DENSITY FUNCTIONAL THEORY STUDY OF THE REGION SELECTIVITY OF THE DIELS -ALDERCYCLO ADDITION OF 2 METHYL- SUBSTITUTED DIENE WITH SELECTED DIENOPHILES

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NOURI A.; ZAHEDI E.; JONEYDI JAFARI F.; SEDAGHAT S.

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ISSN: 2588-4824

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:10 | Issue:2 Page(s): 99-106

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Title

A DENSITY FUNCTIONAL THEORY STUDY OF THE REGION SELECTIVITY OF THE DIELS -ALDERCYCLO ADDITION OF 2 METHYL- SUBSTITUTED DIENE WITH SELECTED DIENOPHILES

Author(s)

NOURI A. | ZAHEDI E. | JONEYDI JAFARI F. | SEDAGHAT S. | Issue Writer Certificate

Keywords

DIELS-ALDER REACTIONQ2

DENSITY FUNCTIONAL THEORYQ1

REGIOSELECTIVITYQ2

GLOBAL INDEXESQ2

THERMODYNAMIC STUDYQ2

KINETIC STUDYQ2

Abstract

In the present work, the REGIOSELECTIVITY for a series of Diels–Alder reactions (4 reactions) has been studied using hardness, electrophilicity and polarizability of products. Furthermore, thermodynamic and kinetic calculations have been done. In all results predicted pararegioisomer is more favorable regioisomerinthese investigated reactions. All calculations have been done at the DFT-B3LYP/6-31G (d) level of theory.

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APA: Copy

NOURI, A., ZAHEDI, E., JONEYDI JAFARI, F., & SEDAGHAT, S.. (2013). A DENSITY FUNCTIONAL THEORY STUDY OF THE REGION SELECTIVITY OF THE DIELS -ALDERCYCLO ADDITION OF 2 METHYL- SUBSTITUTED DIENE WITH SELECTED DIENOPHILES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(2), 99-106. SID. https://sid.ir/paper/207692/en

Vancouver: Copy

NOURI A., ZAHEDI E., JONEYDI JAFARI F., SEDAGHAT S.. A DENSITY FUNCTIONAL THEORY STUDY OF THE REGION SELECTIVITY OF THE DIELS -ALDERCYCLO ADDITION OF 2 METHYL- SUBSTITUTED DIENE WITH SELECTED DIENOPHILES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;10(2):99-106. Available from: https://sid.ir/paper/207692/en

IEEE: Copy

A. NOURI, E. ZAHEDI, F. JONEYDI JAFARI, and S. SEDAGHAT, “A DENSITY FUNCTIONAL THEORY STUDY OF THE REGION SELECTIVITY OF THE DIELS -ALDERCYCLO ADDITION OF 2 METHYL- SUBSTITUTED DIENE WITH SELECTED DIENOPHILES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 2, pp. 99–106, 2013, [Online]. Available: https://sid.ir/paper/207692/en

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