3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?

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We report a study of 3,3-dimethyl substituted acylthioureas. X ray data and quantum mechanical calculations demonstrated that the "S" conformation is the most stable both for the acylthiour eas and the corresponding anions. The high regioselectivity towards S-alkylation is explained on the...

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Autores principales: Sosa, M., Piris, M., Burton, G.
Formato: JOUR
Materias:
thiourea derivative
alkylation
conference paper
crystal structure
mathematical analysis
quantum chemistry
stereochemistry
X ray diffraction
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_14203049_v5_n3_p445_Sosa
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_14203049_v5_n3_p445_Sosa
record_format dspace
spelling todo:paper_14203049_v5_n3_p445_Sosa2023-10-03T16:13:20Z 3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation? Sosa, M. Piris, M. Burton, G. thiourea derivative alkylation conference paper crystal structure mathematical analysis quantum chemistry stereochemistry X ray diffraction We report a study of 3,3-dimethyl substituted acylthioureas. X ray data and quantum mechanical calculations demonstrated that the "S" conformation is the most stable both for the acylthiour eas and the corresponding anions. The high regioselectivity towards S-alkylation is explained on the basis of the localization of the HOMO mainly over the sulfur atom. Fil:Burton, G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_14203049_v5_n3_p445_Sosa
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic thiourea derivative
alkylation
conference paper
crystal structure
mathematical analysis
quantum chemistry
stereochemistry
X ray diffraction
spellingShingle thiourea derivative
alkylation
conference paper
crystal structure
mathematical analysis
quantum chemistry
stereochemistry
X ray diffraction
Sosa, M.
Piris, M.
Burton, G.
3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?
topic_facet thiourea derivative
alkylation
conference paper
crystal structure
mathematical analysis
quantum chemistry
stereochemistry
X ray diffraction
description We report a study of 3,3-dimethyl substituted acylthioureas. X ray data and quantum mechanical calculations demonstrated that the "S" conformation is the most stable both for the acylthiour eas and the corresponding anions. The high regioselectivity towards S-alkylation is explained on the basis of the localization of the HOMO mainly over the sulfur atom.
format JOUR
author Sosa, M.
Piris, M.
Burton, G.
author_facet Sosa, M.
Piris, M.
Burton, G.
author_sort Sosa, M.
title 3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?
title_short 3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?
title_full 3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?
title_fullStr 3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?
title_full_unstemmed 3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?
title_sort 3,3-dimethylacylthioureas: "s", "-s", "u" or "w" conformation?
url http://hdl.handle.net/20.500.12110/paper_14203049_v5_n3_p445_Sosa
work_keys_str_mv AT sosam 33dimethylacylthioureasssuorwconformation
AT pirism 33dimethylacylthioureasssuorwconformation
AT burtong 33dimethylacylthioureasssuorwconformation
_version_ 1782027584062619648

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