A complete table of electronegativities

Little, Elbert J.; Jones, Mark M.

doi:10.1021/ed037p231

Cited by 222 publications

(95 citation statements)

References 7 publications

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“…Thus, the χ AR values are calculated using the most common covalent radius of the element. The values listed in Table 3 are from Allred and Rochow [38], and from Little and Jones [243] for the second-row TMs and for elements 58 onward. This method has gained popularity due to its simplicity and the ease with which it can be applied to heavier elements as well as d-and f-metals, and hence it is widely used in TM chemistry.…”

Section: B-23 Allred and Rochow Enmentioning

confidence: 99%

Toward a comprehensive definition of oxidation state (IUPAC Technical Report)

Karen

McArdle

Takats

2014

Pure and Applied Chemistry

111

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A generic definition of oxidation state (OS) is formulated: "The OS of a bonded atom equals its charge after ionic approximation". In the ionic approximation, the atom that contributes more to the bonding molecular orbital (MO) becomes negative. This sign can also be estimated by comparing Allen electronegativities of the two bonded atoms, but this simplification carries an exception when the more electronegative atom is bonded as a Lewis acid. Two principal algorithms are outlined for OS determination of an atom in a compound; one based on composition, the other on topology. Both provide the same generic OS because both the ionic approximation and structural formula obey rules of stable electron configurations. A sufficiently simple empirical formula yields OS via the algorithm of direct ionic approximation (DIA) by these rules. The topological algorithm works on a Lewis formula (for a molecule) or a bond graph (for an extended solid) and has two variants. One assigns bonding electrons to more electronegative bond partners, the other sums an atom's formal charge with bond orders (or bond valences) of sign defined by the ionic approximation of each particular bond at the atom. A glossary of terms and auxiliary rules needed for determination of OS are provided, illustrated with examples, and the origins of ambiguous OS values are pointed out. An electrochemical OS is suggested with a nominal value equal to the average OS for atoms of the same element in a moiety that is charged or otherwise electrochemically relevant.

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Section: B-23 Allred and Rochow Enmentioning

confidence: 99%

Toward a comprehensive definition of oxidation state (IUPAC Technical Report)

Karen

McArdle

Takats

2014

Pure and Applied Chemistry

111

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“…In this paper, we focus on the adsorption of a series of adatoms from B, C, N, O, and F which provide an interesting variation in the number of valence electrons with a [He] 25 . We will calculate their geometric structure and electronic properties and will compare the results with those on graphene and silicene to gain insight in the adsorption mechanism.…”

mentioning

confidence: 99%

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Wang

Pandey

Karna

2015

Applied Physics Letters

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Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp 3 bonds of phosphorene, and reside at the interstitial sites in the 2D lattice by forming sp 2 like bonds with the native atoms. On the other hand, N, O and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N and F adsorption will also introduce local magnetic moment to the lattice.Moreover, B, C, N and F adatoms will modify the band gap of phosphorene yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization, and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices. 3Phosphorene is the monolayer form of the black phosphorus. Since the interlayer interaction in the bulk black phosphorus is dominated by the van der Waals forces, phosphorene could be obtained by exfoliating from the bulk lattice 1-4 . In fact, a few layer of phosphorene is successfully exfoliated and exploited for applications in electronic devices 1 .Recently, it has been demonstrated that phosphorene-based transistors possess a larger current on/off ratio compared to graphene-based transistors and higher charge mobility than

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“…where 6 ; is a "standard" value, characteristic of the particular atom, A , to which is added a sum of contributions from suitable fractions, y, of the 6…”

Section: The Del Re Methodsmentioning

confidence: 99%

Rapid estimation of charge distribution. II. Heteroatoms

Houser¹,

Klopman²

1992

J Comput Chem

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A rapid method for estimating CNDO charges in large data bases using a reparameterized Del Re method has been described previously. In this article the method is extended to saturated compounds containing B, N, 0, F, Si, P, S, and C1. Good results are obtained by forcing the Del Re 6" parameter for each element to be linearly related to its Pauling electronegativity, but with the slopes and intercepts being different for second-and third-row elements. With a test set of 17 compounds and 71 atoms, the CNDO charge was reproduced with an average deviation of kO.03. The largest deviations, up to kO.2, were observed for carbons having multiple F or C1 substituents and for sterically hindered atoms. 0 1992 by John Wiley & Sons, Inc.

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A complete table of electronegativities

Abstract: Provides a complete periodic table of electronegativity values.

Cited by 222 publications

References 7 publications

Toward a comprehensive definition of oxidation state (IUPAC Technical Report)

Toward a comprehensive definition of oxidation state (IUPAC Technical Report)

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Rapid estimation of charge distribution. II. Heteroatoms

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