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PhD Dissertation_Ranil M Gurusinghe.pdf (2.49 MB)

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Methyl Internal Rotation Probed by Rotational Spectroscopy

Gurusinghe, Ranil Malaka
http://orcid.org/0000-0003-0181-8536
http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414

Abstract Details

2016, PHD, Kent State University, College of Arts and Sciences / Department of Chemistry.
High-resolution Fourier-transform rotational spectroscopy, combined with supersonic molecular beams, is an invaluable tool for studies of large amplitude motions in molecular systems, especially internal rotation tunneling of methyl groups. Methyl rotors are highly sensitive to local/non-local electronic environment and steric interactions. Therefore a systematic rotational-spectroscopic investigation of methyl rotors, along with the theoretical quantum chemical calculations, may reveal useful structural information of molecules and their weakly bonded van der Waals complexes. The dissertation includes rotational spectroscopic investigations of four sets of molecular systems: 1-7 methylindoles, conformers and argon complex of 2-phenylethyl methyl ether (2PME), normal/isotopologues and argon complex of guaiacol (2-methoxyphenol), and three structurally-isomeric methylstyrenes. Rotational spectra were recorded in the 10.5 – 22 GHz frequency range and transition frequencies were assigned to a suitable Hamiltonian, to determine the lowest energy structures, three-fold potential energy barriers to methyl internal rotation, and nitrogen-14 nuclear quadrupole coupling constants, where applicable.
Michael Tubergen, Dr. (Advisor)
Barry Dunietz, Dr. (Committee Member)
Songping Huang, Dr. (Committee Member)
John West, Dr. (Committee Member)
Spyridon Margetis, Dr. (Committee Member)
213 p.
Chemistry; Physical Chemistry
Rotational spectroscopy; microwave spectroscopy; methyl internal rotation; nitrogen nuclear quadrupole coupling; molecular structure fitting; argon van der Waals complex; methylindole; 2-phenylethyl methyl ether; guaiacol; methylstyrene; XIAM; MP2; wB97xd

Recommended Citations

Citations

  • Gurusinghe, R. M. (2016). Methyl Internal Rotation Probed by Rotational Spectroscopy [Doctoral dissertation, Kent State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414

    APA Style (7th edition)

  • Gurusinghe, Ranil. Methyl Internal Rotation Probed by Rotational Spectroscopy. 2016. Kent State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414.

    MLA Style (8th edition)

  • Gurusinghe, Ranil. "Methyl Internal Rotation Probed by Rotational Spectroscopy." Doctoral dissertation, Kent State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414

    Chicago Manual of Style (17th edition)

kent1476282624055414
1,359
© 2016, all rights reserved.
This open access ETD is published by Kent State University and OhioLINK.