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Dissertation-Dinesh Marasinghe.pdf (3.62 MB)

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Rotational Spectra, Conformational Structure, and Methyl Internal Rotation Analysis of Biomolecules

Marasinghe, Dinesh
http://orcid.org/0009-0000-2984-8548
http://rave.ohiolink.edu/etdc/view?acc_num=kent173022377532701

Abstract Details

2025, PHD, Kent State University, College of Arts and Sciences / Department of Chemistry and Biochemistry.
Determining the molecular structure is important to understand the function of a molecule. High-resolution rotational spectroscopy is an invaluable tool to probe the precise 3-dimensional structures of molecules and molecular complexes in gas phase. It can be used to measure a molecule’s bond lengths, bond angles, and dihedral angles precisely. The combination of computational chemistry and microwave spectroscopy technique was used to investigate the conformational properties of small biomolecules and molecular complexes. A cavity-based Fourier transform microwave (CB-FTMW) spectrometer was used to record (in the 8-22 GHz frequency range) all the spectra of the molecules and molecular complexes addressed here. In this dissertation, we mainly focused on studying hindered methyl internal rotation (methyl torsion) in small molecular systems. The high resolution of the instrument allows us to record and assign the A- and E- tunneling components along with the nuclear quadrupole hyperfine components that result from the 14N nuclei. The methyl-internal-rotation barrier ranges from 393-411 cm-1 for the series of molecules (valine methyl ester, proline methyl ester, methyl heptanoate, and methyl octanoate) we investigated.
Michael Tubergen (Advisor)
Antal Jákli (Committee Member)
Almut Schroeder (Committee Member)
Arkaprabha Konar (Committee Member)
Hao Shen (Committee Member)
177 p.
Chemistry; Physical Chemistry
Rotational Spectroscopy, Conformational Structure, Methyl Internal Rotation

Recommended Citations

Citations

  • Marasinghe, D. (2025). Rotational Spectra, Conformational Structure, and Methyl Internal Rotation Analysis of Biomolecules [Doctoral dissertation, Kent State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=kent173022377532701

    APA Style (7th edition)

  • Marasinghe, Dinesh. Rotational Spectra, Conformational Structure, and Methyl Internal Rotation Analysis of Biomolecules. 2025. Kent State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=kent173022377532701.

    MLA Style (8th edition)

  • Marasinghe, Dinesh. "Rotational Spectra, Conformational Structure, and Methyl Internal Rotation Analysis of Biomolecules." Doctoral dissertation, Kent State University, 2025. http://rave.ohiolink.edu/etdc/view?acc_num=kent173022377532701

    Chicago Manual of Style (17th edition)

kent173022377532701
62
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This open access ETD is published by Kent State University and OhioLINK.
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