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Stereoelectronic interactions and their effects in the conformational preferences of 3-halo-2-hydroxy-tetrahydropyran (halo = F, Cl, Br and I)

Grant number: 11/14301-7
Support type:Scholarships in Brazil - Master
Effective date (Start): March 01, 2012
Effective date (End): July 31, 2014
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Roberto Rittner Neto
Grantee:Thaís Mendonça Barbosa
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated scholarship(s):13/08251-2 - NMR characterization of some modified nucleoside bases related to 8-nitroguanine, BE.EP.MS


This project involves the study of 3-halo-2-hydroxy-tetrahydropyran (halo = F, Cl, Br and I), through NMR and IR spectroscopies, supported by electronic structure calculations. The compounds will be synthesized and identified by their 1H and 13C NMR spectra. Low temperature 1H NMR experiments will be performed to determine experimentally the conformer population. The theoretical calculations will be performed through Density Funcional Theory (DFT) applying B3LYP hybrid functional and also ab inito theory will be applying using MP2 method, for both theory aug-cc-pVTZ basis set will be applied to obtain geometry and energy for the most stable conformers in the vapor phase. NBO (natural bond orbitals) and QTAIM analysis will be applied to allow us to find out which stereoelectronic interactions are responsible by conformational stability.

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
SOLHA, DANIELA C.; BARBOSA, THAIS M.; VIESSER, RENAN V.; RITTNER, ROBERTO; TORMENA, CLAUDIO F. Experimental and Theoretical Studies of Intramolecular Hydrogen Bonding in 3-Hydroxytetrahydropyran: Beyond AIM Analysis. Journal of Physical Chemistry A, v. 118, n. 15, p. 2794-2800, APR 17 2014. Web of Science Citations: 13.

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