Publication:
Molecular structures of 3,6-di(hexylthioureido)acridine conformers, their protonation,<sup>1</sup>H NMR and IR analyses: Theoretical and experimental studies

Issued Date

2007-04-30

Resource Type

Article

ISSN

00222860

DOI

10.1016/j.molstruc.2006.07.039

Other identifier(s)

2-s2.0-33847644032

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Mahidol University

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SCOPUS

Bibliographic Citation

Journal of Molecular Structure. Vol.832, No.1-3 (2007), 16-25

Suggested Citation

Somchai Keawwangchai, Thawatchai Tuntulani, Vithaya Ruangpornvisuti Molecular structures of 3,6-di(hexylthioureido)acridine conformers, their protonation,<sup>1</sup>H NMR and IR analyses: Theoretical and experimental studies. Journal of Molecular Structure. Vol.832, No.1-3 (2007), 16-25. doi:10.1016/j.molstruc.2006.07.039 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/24359

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Title

Molecular structures of 3,6-di(hexylthioureido)acridine conformers, their protonation,<sup>1</sup>H NMR and IR analyses: Theoretical and experimental studies

Author(s)

Somchai Keawwangchai
 Thawatchai Tuntulani
 Vithaya Ruangpornvisuti

Other Contributor(s)

Mahidol University

Abstract

The optimized structures of the 3,6-di(hexylthioureido)acridine conformers were obtained using density functional theory (DFT) and ONIOM methods. Three conformers of 3,6-di(hexylthioureido)acridine and their corresponding protonated forms were found. Single-point energies calculations were obtained using second-order Møller-Plesset at the MP2(fc)/6-31G(d) level. The computed1H NMR chemical shifts referenced to TMS in DMSO for all conformers were obtained. The presence of symmetrical conformers of the neutral and protonated structures were confirmed by the1H NMR measurement. The measured and computed IR spectra of the neutral and protonated species of 3,6-di(hexylthioureido)acridine were obtained and compared. © 2006 Elsevier B.V. All rights reserved.

Keyword(s)

Chemistry

Availability

URI

https://repository.li.mahidol.ac.th/handle/123456789/24359

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Scopus 2006-2010