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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.)

A reformulated aromaticity index equation under consideration for non-aromatic and non-condensed aromatic cyclic carbonyl compounds

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Author(s):
Melendez-Perez, Jose J. [1] ; Martinez-Mejia, Monica J. [1] ; Eberlin, Marcos Nogueira [1]
Total Authors: 3
Affiliation:
[1] Univ Estadual Campinas, Inst Chem, POB 6154, BR-13084971 Campinas, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Organic Geochemistry; v. 95, p. 29-33, MAY 2016.
Web of Science Citations: 3
Abstract

The extent of unsaturation level in a compound, commonly measured in terms of its number of double bond equivalents (DBEs), reflects the total number of pi bonds plus rings and can be calculated if the molecular formula is known. The extent of unsaturation can also be calculated via DBE/C, where C is the number of carbon atoms. For hydrocarbons, if DBE/C is > 0.67, the structure corresponds unequivocally to a condensed aromatic (CA) compound, but this criterion cannot be applied directly to heteroatom containing compounds. A new parameter, the aromaticity index (AI) was recently proposed to solve this problem, and has been applied to establish a region of CA compounds in high resolution mass spectrometry (MS) van Krevelen diagrams to characterize natural organic matter (NOM), such as humic acids (HAs). In this study, we report a reformulated AI (rAI) that also considers formulae that accommodate non-aromatic (NA) and non-condensed aromatic (NCA) cyclic carbonyl compounds. We also propose a correction for AI with respect to N and P containing formulae and show an application of the rAI index for the analysis and data treatment of a certified reference material (CRM) of NOM. (C) 2016 Elsevier Ltd. All rights reserved. (AU)

FAPESP's process: 13/15644-0 - Use of ultrahigh resolution and accurate mass spectrometry techniques in marine organic: characterization of dissolved organic matter in the estuary-lagoon system of Cananéia-Iguape and comparison with other environments in São Paulo state.
Grantee:Jose Javier Melendez Perez
Support Opportunities: Scholarships in Brazil - Doctorate