Ab initio study of anionic oxy –,cope, thioxy-cope and seloxy-cope rearrangements

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HOSSEINI SHARIEH

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Journal: پژوهش های شیمی Year:2021 | Volume:4 | Issue:1 Page(s): 25-29

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Title

Ab initio study of anionic oxy –,cope, thioxy-cope and seloxy-cope rearrangements

Author(s)

HOSSEINI SHARIEH | Issue Writer Certificate

Keywords

quantum mechanic

NBO

Cope rearangement

rearangement sigmatropic

NICS

Abstract

In this work, ab initio quantum mechanic method (B3LYP/6-311++G**) was used to investigate the impact of the electronic resonance on the cope rearrangement reaction in hexa-1, 5-diene-3-olate (1), hexa-1, 5-diene-3 thiolate(2) and hexa-1, 5-diene-3-selenolate (3). B3LYP/6-311++G** results show that the energy barrier of the cope rearrangement reaction decreases fromcomound1 to compound 3. Also, the NMR results obtained showed that the calculated NICS(0) values of the chair like transition state structures containing axial O-, S-and Se-groups are-14. 7851,-8. 5457 and-5. 5876 ppm, respectively. The calculated NICS(0) values for the chair like transision state structures containing equatorial O-, S-and Se-groups are-15. 0750,-14, 1705 and 7. 8536 ppm, respectively. Based on the NMR results obtained, NICS(0) increases from the transistion state structure of compound 1 to compound 3. This fact explains the decrease of the aromatic character from the transition state structure of compound 1 to compound 3. Accordingly, based on the results obtained from this work, the decrease of the aromatic character of the transition structures increases their corresponding energies and increases the cope rearrangement barrier heights from compound 1 to compound 3.

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APA: Copy

HOSSEINI, SHARIEH. (2021). Ab initio study of anionic oxy –,cope, thioxy-cope and seloxy-cope rearrangements. CHEMICAL RESEARCH, 4(1 ), 25-29. SID. https://sid.ir/paper/1039970/en

Vancouver: Copy

HOSSEINI SHARIEH. Ab initio study of anionic oxy –,cope, thioxy-cope and seloxy-cope rearrangements. CHEMICAL RESEARCH[Internet]. 2021;4(1 ):25-29. Available from: https://sid.ir/paper/1039970/en

IEEE: Copy

SHARIEH HOSSEINI, “Ab initio study of anionic oxy –,cope, thioxy-cope and seloxy-cope rearrangements,” CHEMICAL RESEARCH, vol. 4, no. 1 , pp. 25–29, 2021, [Online]. Available: https://sid.ir/paper/1039970/en

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