2006
DOI: 10.1021/jp061846d
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Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex

Abstract: High-resolution X-ray diffraction data, in conjunction with DFT(B3LYP) quantum calculations, have been used in a QTAIM analysis of the charge density in the trimethylenemethane (TMM) complex Fe(eta(4)-C[CH(2)](3))(CO)(3). The agreement between the theoretical and experimental topological properties is excellent. Only one bond path is observed between the TMM ligand and the Fe atom, from the central C(alpha) atom. However, much evidence, including from the delocalization indices and the source function, suggest… Show more

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Cited by 167 publications
(154 citation statements)
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“…Indeed, one of the most interesting and non-intuitive topological structures within the QTAIM theory is the non-nuclear attractor, and just recently an experimental characterization of such an entity was carried out using X-ray diffraction density with 1.1 Å -1 resolution. 14 The literature accounts for various studies [15][16][17] dealing with experimental QTAIM charges from both ab initio procedures and X-ray densities and, in general, they are in good agreement with chemical insight.…”
Section: Introductionmentioning
confidence: 86%
“…Indeed, one of the most interesting and non-intuitive topological structures within the QTAIM theory is the non-nuclear attractor, and just recently an experimental characterization of such an entity was carried out using X-ray diffraction density with 1.1 Å -1 resolution. 14 The literature accounts for various studies [15][16][17] dealing with experimental QTAIM charges from both ab initio procedures and X-ray densities and, in general, they are in good agreement with chemical insight.…”
Section: Introductionmentioning
confidence: 86%
“…For a hydrogen bond system, in most cases, there is a bond path connecting the H to the Y atom and a (3,-1) bond critical point is found [181][182][183][184]. There has been a debate [185][186][187][188][189][190][191] about the usefulness of a (3,-1) critical point between two atoms to establish the presence or absence of a bond between the two atoms. One concern is that a bond critical point could be found for non-equilibrium geometries such as transition states, i.e., saddle points, rather than true global minima.…”
Section: Theoretical/computational Methodsmentioning
confidence: 99%
“…Numerous cases exist, however, where either (i) classical chemists expect a bonding interaction (or it is shown through other methods, such as energy decomposition schemes) but no AIL is present [15], or (ii) steric repulsion is believed to exist, but an AIL is seen regardless [16][17][18][19][20][21][22][23][24][25][26]. These problem cases have resulted in a very long debate, questioning on one hand the validity and interpretation of QTAIM results [27][28][29][30][31] and on the other hand the nature of classical chemical concepts, such as steric repulsion [32][33][34][35][36].…”
Section: Introductionmentioning
confidence: 99%