Citronellal assumes a folded conformation in solution due to dispersion interactions: A joint NMR-DFT analysis

Nardini, Viviani; Dias, Luis Gustavo; Palaretti, Vinicius; Jose da Silva, Gil Valdo

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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Citronellal assumes a folded conformation in solution due to dispersion interactions: A joint NMR-DFT analysis

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Author(s):	Nardini, Viviani ^[1] ; Dias, Luis Gustavo ^[1] ; Palaretti, Vinicius ^[1] ; Jose da Silva, Gil Valdo ^[1] Total Authors: 4
Affiliation:	^[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, Ave Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil Total Affiliations: 1
Document type:	Journal article
Source:	Journal of Molecular Structure; v. 1157, p. 401-407, APR 5 2018.
Web of Science Citations:	3
Abstract
Citronellal, an acyclic monoterpenoid, is a small molecule suitable for systematic scanning of its conformational geometric parameters in solution or in the gas phase. We have studied the conformational distribution of citronellal by correlating its structure and theoretical chemical shifts with nuclear magnetic resonance data. Interestingly, folded conformations were the most relevant, as confirmed by NOE experiments. We concluded that the conformational distribution is due to intramolecular dispersion interactions. (C) 2017 Elsevier B.V. All rights reserved. (AU)

FAPESP's process:	13/08166-5 - Interfacial chemistry: drugs, peptides and ezymes interactions with membrane models
Grantee:	Iolanda Midea Cuccovia
Support Opportunities:	Research Projects - Thematic Grants

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