Rejecting MEDT Manuscripts
Recently, a colleague sent
a manuscript to the Computational and Theoretical Chemistry journal. The editor
rejected the manuscript for the report of Reviewer 1. After reading the comments,
it is clear for us that this referee is opposed to MEDT, and use non-scientific
arguments to reject the manuscript. The main problem is that the editor supports
these poor comments. In addition, it is clear that they do not understand MEDT,
and such ignorance cannot be
used to reject manuscripts. That is definitely not professional.
The main comments of Reviewer
1 were:
The
authors have used density functional
theory (DFT) for their study. However, they call it molecular electron density theory (MEDT) which is not the
common name of this approximation. It is not needed that more names start
to be used in the literature for DFT.
and he finishes:
Last comment
concerns the explanation of the reactivity. Cycloaddition reactions are explained by organic chemists in terms of
interactions between frontier orbitals. The authors have used different
theoretical methods but they have not
reached the point to translate these theoretical findings into concepts that
can be understood by other chemists. This work is merely a collection of
usage of different theoretical tools on cylcoadditions. This will not add more
understanding
First, this reviewer, the adjudicator
reviewer and the editor do not know that the Density Functional Theory (DFT) as proposed by Hohenberg and Kohn, just
as the quantum chemical model based on the Schrödinger’s equation, is a model for the structure of matter, but
not a reactivity model. A structure can be optimised through ab initio or DFT calculations, but the
corresponding results do not allow obtaining any information about chemical
reactivity. Consequently, MEDT is no way
related to DFT; MEDT can indeed be applied to ab initio results.
Only the Conceptual Density
Functional Theory (CDFT) permits to study chemical reactivity, being, therefore, one of
the tools used within MEDT. The Bonding Evolution Theory (BET) based on the
topological analysis of the Electron Localisation Function (ELF) along the
reaction path, and the Quantum Theory of Atoms in Molecules (QTAIM) based on
the topological analysis of the electron density are also quantum chemical
tools used within MEDT to study chemical reactivity. Are they related to DFT as
the reviewer suggested and the editor supported? The answer is no. These tools are
focused on the analysis of electron distribution functions, no matter if they
are obtained from DFT or ab initio
approaches.
The MEDT rejects the FMO
theory to study organic chemical reactivity for several reasons. Therefore,
MEDT provides a different, modern interpretation of chemical reactivity, which
does not have to be adjusted to the traditional conception understood by
chemists. Indeed, the rationalisation of chemical reactivity in terms of the
analysis of electron distribution functions such as the electron density is
even easier to understand than traditional explanations based on the old
concepts developed in the last century. Note, however, that the developments in
this field are relatively recent. Reading and understanding the new findings is
in the will of each one. Chemists such as reviewer 1 seem to prefer that
organic chemistry remains stagnant obviating the recent advances made in
quantum chemistry.
Today, more than sixty manuscripts
have been published studying organic chemical reactivity within MEDT, most of
them devoted to the study of cycloaddition reactions. If these people have not
read any of them, or do not understand the chemical information obtained
through these MEDT studies, it proves that any of them is able to evaluate
these manuscripts, which really damage the seriousness and scientific quality of
the journal.
We have much experience
with reviewers and editors such as those of the Computational and Theoretical
Chemistry journal. Fortunately, these MEDT manuscripts are published anywhere,
read and much cited, which is the end of any scientific work.
Acknowledgment.
I would like to thank to
the Comisión Nacional de Investigación Científica y Tecnológica (CONICYT) of
the Chilean government for the continuous support through Cooperación
Internacional of the Fondo Nacional de Desarrollo Científico y Tecnológico,
(FONDECYT), which has allowed me to visit Universidad Andrés Bello, Prof
Patricia Pérez, and Universidad de Chile, Prof Renato Contreras, of
Santiago de Chile since 2002.
I would like to thank also to the
people of the Universidad Andrés Bello of Santiago de Chile for their kindness
during my stays in this university.
The erroneous use of the "concerted" word.
Why appealing scientific papers are rejected from high impact journals?
Computational and Theoretical Chemists.
Computational
chemists use quantum chemistry calculations to reproduce as exactly as possible
experimental data such as activation and reaction energies, stereoisomeric
relationships, electronic absorptions etc. For this purpose, they need to use
the most accurate computational methods, which are often limited by the
molecular size or by available computational resources.
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