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Solution and gas-phase acidities of all-trans (all-E) retinoic acid: an experimental and computational study.
Abboud, José-Luis M; Koppel, Ilmar A; Uggerud, Einar; Leito, Ivo; Koppel, Ivar; Sekiguchi, Osamu; Kaupmees, Karl; Saame, Jaan; Kütt, Karl; Mishima, Masaaki.
Afiliação
  • Abboud JL; Institute for Materials Chemistry and Engineering, Kyushu University, 6-10-1, Hakozaki, Higashi-ku, Fukuoka 812-8581 (Japan), Fax: (+81) 92-642-2715. abboud@ms.ifoc.kyushu-u.ac.jp.
  • Koppel IA; University of Tartu, Institute of Chemistry, Ravila 14a, 50411 Tartu (Estonia), Fax: (+372) 7-375264. ilmar@chem.ut.ee.
  • Uggerud E; Mass Spectrometric Laboratory and Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O.B. 1033, Blindern, 0315 Oslo (Norway), Fax: (+47) 22855441. einar.uggerud@kjemi.uio.no.
  • Leito I; University of Tartu, Institute of Chemistry, Ravila 14a, 50411 Tartu (Estonia), Fax: (+372) 7-375264. ivo.leito@ut.ee.
  • Koppel I; Institute of Computer Sciences, University of Tartu, Liivi 2, 50409 Tartu (Estonia), Fax: (+372) 7-375468. Ivar.Koppel@ut.ee.
  • Sekiguchi O; Mass Spectrometric Laboratory and Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O.B. 1033, Blindern, 0315 Oslo (Norway), Fax: (+47) 22855441.
  • Kaupmees K; University of Tartu, Institute of Chemistry, Ravila 14a, 50411 Tartu (Estonia), Fax: (+372) 7-375264.
  • Saame J; University of Tartu, Institute of Chemistry, Ravila 14a, 50411 Tartu (Estonia), Fax: (+372) 7-375264.
  • Kütt K; University of Tartu, Institute of Chemistry, Ravila 14a, 50411 Tartu (Estonia), Fax: (+372) 7-375264.
  • Mishima M; Institute for Materials Chemistry and Engineering, Kyushu University, 6-10-1, Hakozaki, Higashi-ku, Fukuoka 812-8581 (Japan), Fax: (+81) 92-642-2715. mishima@ms.ifoc.kyushu-u.ac.jp.
Chemistry ; 21(31): 11238-43, 2015 Jul 27.
Article em En | MEDLINE | ID: mdl-26186282
ABSTRACT
Retinoic acid is of fundamental biological importance. Its acidity was determined in the gas phase and in acetonitrile solution by means of mass spectrometry and UV/Vis spectrophotometry, respectively. The intrinsic acidity is slightly higher than that of benzoic acid. In solution, the situation is opposite. The experimental systems were described theoretically applying quantum chemical methods (wave function theory and density functional theory). This allowed the determination of the molecular structure of the acid and its conjugate base, both in vacuo and in solution, and for computational estimates of its acidity in both phases.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tretinoína Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2015 Tipo de documento: Article
Texto completo
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XML
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tretinoína Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2015 Tipo de documento: Article