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330:, vdWSA, VSA, and WSA. A van der Waals surface area is an abstract conception of the surface area of atoms or molecules from a mathematical estimation, either computing it from first principles or by integrating over a corresponding van der Waals volume. In simplest case, for a spherical monatomic gas, it is simply the computed surface area of a sphere of radius equal to the van der Waals radius of the gaseous atom:
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406:, and is defined as the volume occupied by an individual atom, or in a combined sense, by all atoms of a molecule. It may be calculated for atoms if the van der Waals radius is known, and for molecules if its atoms radii and the inter-atomic distances and angles are known. As above, in simplest case, for a spherical monatomic gas, V
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of a number of different experimental values, and, for this reason, different tables will be seen to present different values for the van der Waals radius of the same atom. As well, it has been argued that the van der Waals radius is not a fixed property of an atom in all circumstances, rather, that
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when they interacted (theoretical constructions that also bear his name). van der Waals surfaces are therefore a tool used in the abstract representations of molecules, whether accessed, as they were originally, via hand calculation, or via physical wood/plastic models, or now digitally, via
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presumes ability to describe and compute a van der Waals surface. van der Waals volumes of molecules are always smaller than the sum of the van der Waals volumes of their constituent atoms, due to the fact that the interatomic distances resulting from
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barriers to rotation about its carbon-carbon bonds (giving the carbon "chain" great flexibility). normally is composed of a very large number of different such conformations (e.g., in solution).
258:, were the first widely used physical molecular models based on van der Waals radii, and allowed broad pedagogical and research use of a model showing the van der Waals surfaces of molecules.
385:
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S, space-filling, Van der Waal's-based representation, ball-and-stick model superimposed, sulfur (S) in yellow, hydrogen (H) in white over-shaded with blue. It also shows on its surface the
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molecule can be viewed as an pictorial overlap of the two spherical van der Waals surfaces of the individual atoms, likewise for larger molecules like methane, ammonia, etc. (see images).
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is an abstract representation or model of that molecule, illustrating where, in very rough terms, a surface might reside for the molecule based on the hard cutoffs of
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Rowland RS, Taylor R (1996). "Intermolecular nonbonded contact distances in organic crystal structures: comparison with distances expected from Van der Waals radii".
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for individual atoms, and it represents a surface through which the molecule might be conceived as interacting with other molecules. Also referred to as a
35:
917:
579:, space-filling, Van der Waal's-based representation, ball-and-stick model superimposed, phosphorus (P) in orange, hydrogen (H) in white.
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quantities. van der Waals volumes of a single atom or molecules are arrived at by dividing the macroscopically determined volumes by the
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measurements of the spacing between pairs of unbonded atoms in crystals, or from measurements of electrical or optical properties (i.e.,
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van der Waals radii and volumes may be determined from the mechanical properties of gases (the original method, determining the
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Help add sources such as review articles, monographs, or textbooks. Please also establish the relevance for any
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is simply the computed volume of a sphere of radius equal to the van der Waals radius of the gaseous atom:
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529:. The various methods give radius values which are similar, but not identical—generally within 1–2
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Robert B. Corey & Linus
Pauling, 1953, "Molecular models of amino acids, peptides, and proteins,"
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are less than the sum of the atomic van der Waals radii. In this sense, a van der Waals surface of a
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An example of a three-dimensional, space-filling, Van der Waal's-based model of a complex molecule,
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563:, space-filling, Van der Waal's-based representation, nitrogen (N) in blue, hydrogen (H) in white.
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521:). In all cases, measurements are made on macroscopic samples and results are expressed as
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On the
Analytical Calculation of van der Waals Surfaces and Volumes: Some Numerical Aspects
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that accounted for the non-zero volume of atoms and molecules, and on their exhibiting an
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302:. Center-to-center distances of the atoms are proportional to the distances between the
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229:, a Dutch theoretical physicist and thermodynamicist who developed theory to provide a
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206:"Molecular volume" redirects here. The term may also refer to Amount of substance.
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537:). Useful tabulated values of van der Waals radii are obtained by taking a
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888:, Structural Biology Glossary, Image Library of Biological Macromolecules.
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cited. Unsourced or poorly sourced material may be challenged and removed.
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are usually represented by spheres of different colors, see below.
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467:{\displaystyle V_{\rm {w}}={4 \over 3}\pi r_{\rm {w}}^{3}}
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it will vary with the chemical environment of the atom.
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are represented by spheres whose radii are, either as
854:, Volume 23, Numbers 3-4, 1998, pp. 377–397(21).
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Bondi, A. (1964). "Van der Waals
Volumes and Radii".
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of a population of molecules, which, because of low
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composed of 8 carbons and 18 hydrogens, formulae: CH
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You may have to click on the image to see rotation.
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van der Waals volume and van der Waals surface area
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848:van der Waals surface graphs and molecular shape
380:{\displaystyle A_{\rm {w}}=4\pi r_{\rm {w}}^{2}}
314:Related to the title concept are the ideas of a
865:, Volume 15, Number 5, 1994, pp. 507–523.
830:(8), pp. 621–627, DOI 10.1063/1.1770803, see
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225:the van der Waals surface is named for
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402:is a property directly related to the
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880:The Wolfram Demonstrations Project
863:Journal of Computational Chemistry
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189:van der Waals radii taken from
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193:Values from other sources may
40:secondary or tertiary sources
231:liquid-gas equation of state
324:van der Waals surface area,
191:Bondi's compilation (1964).
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876:VSAs for various molecules
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16:Molecule interaction model
591:A space-filling model of
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47:primary research articles
833:, accessed 23 June 2015.
32:This scientific article
702:computational chemistry
240:computational chemistry
223:van der Waals envelope,
892:Analytical calculation
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503:van der Waals constant
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195:differ significantly (
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739:van der Waals radius
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729:van der Waals force
692:Hydrogen sulfide, H
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296:van der Waals radii
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913:Physical chemistry
878:by Anton Antonov,
823:Rev. Sci. Instrum.
519:molar refractivity
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477:For a molecule, V
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308:chemical elements
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270:Methane, CH
103:1.2 (1.09)
902:Categories
290:where the
244:CPK models
149:Phosphorus
445:π
358:π
276:chemistry
55:June 2015
36:citations
718:See also
712:areas.
322:, and a
215:molecule
197:see text
169:Chlorine
139:Fluorine
119:Nitrogen
99:Hydrogen
89:radius (
882:, 2007.
651:single
596:-octane
546:Gallery
86:Element
655:"pose"
396:atomic
254:, and
179:Copper
159:Sulfur
129:Oxygen
109:Carbon
523:molar
292:atoms
286:(3D)
213:of a
173:1.75
143:1.47
133:1.52
123:1.55
390:The
278:, a
209:The
183:1.4
163:1.8
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773:doi
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