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Alkyl Halides02:45

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Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
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Chlorine isotopes exist as 35Cl and 37Cl in a 3:1 ratio, while bromine isotopes exist as 79Br and 81Br in a 1:1 ratio. The mass spectrum of alkyl halides typically produces two distinct molecular ion peaks, the molecular ion peak, [M], and the molecular ion plus two, [M + 2] peak. The relative heights of these two peaks are proportional to the isotopic abundance ratios of the halide. For example, 2‐chloropropane and 1‐bromopropane display two peaks with relative peak heights in a 3:1 and...
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Hydrolysis of acid halides is a nucleophilic acyl substitution reaction in which acid halides react with water to give carboxylic acids. The reaction occurs readily and does not require acid or a base catalyst.
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Positron Scattering from Methyl Halides.

Nidhi Sinha1, Paresh Modak1, Suvam Singh1

  • 1Atomic and Molecular Physics Lab, Department of Applied Physics , Indian Institute of Technology (Indian School of Mines) , Dhanbad - 826004 , Jharkhand , India.

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|February 15, 2018
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This study presents the first theoretical positron scattering cross sections for CH3X molecules using the multiscattering spherical complex optical potential (MSCOP) method. Results show good agreement with experimental data, offering reliable predictions for these important chemical species.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Scattering Theory

Background:

  • Positron scattering studies are crucial for understanding molecular interactions and electronic structures.
  • Previous theoretical investigations on positron scattering cross sections for CH3X molecules are limited.
  • Accurate cross-section data is essential for applications in materials science and radiation chemistry.

Purpose of the Study:

  • To compute positron scattering cross sections for CH3X (X = F, Cl, Br, I) molecules for the first time.
  • To predict various inelastic cross sections for these molecules theoretically.
  • To validate the multiscattering spherical complex optical potential (MSCOP) approach for positron-molecule interactions.

Main Methods:

  • Application of modified spherical complex optical potential (SCOP) and complex scattering potential-ionization contribution (CSP-ic) methods.
  • Utilizing the multiscattering spherical complex optical potential (MSCOP) approach for deriving cross sections.
  • Theoretical computation of total and various inelastic scattering cross sections.

Main Results:

  • The study reports the first theoretical positron scattering cross sections for CH3F, CH3Cl, CH3Br, and CH3I.
  • Predicted inelastic cross sections are also presented for the first time.
  • A reasonable agreement is observed between the computed total cross sections and experimental measurements, particularly at higher energies.

Conclusions:

  • The MSCOP method provides consistent and reliable theoretical predictions for positron scattering cross sections in CH3X molecules.
  • The study establishes a valuable theoretical benchmark for future investigations in this area.
  • Discrepancies at low energies highlight the need for further refinement of theoretical models or experimental data.