DOI: 10.1002/wcms.19. The electrostatic potential: an overview

The electrostatic potential: an overview

10.1002/wcms.19

Crossref journal-article

Wiley

WIREs Computational Molecular Science (311)

Abstract

AbstractThe electrostatic potential V(r) that is created by a system of nuclei and electrons is formulated directly from Coulomb's law and is a physical observable, which can be determined both experimentally and computationally. When V(r) is evaluated in the outer regions of a molecule, it shows how the latter is ‘seen’ by an approaching reactant, and thus is a useful guide to the molecule's reactive behavior, especially in noncovalent interactions. However, V(r) is a fundamental property of a system, the significance of which goes beyond its role in reactivity. For example, the energy of an atom or molecule can be expressed rigorously in terms of the electrostatic potentials at its nuclei. These and other features of V(r) are discussed in this overview. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 153‐163 DOI: 10.1002/wcms.19This article is categorized under: Structure and Mechanism > Molecular Structures

Bibliography

Murray, J. S., & Politzer, P. (2011). The electrostatic potential: an overview. WIREs Computational Molecular Science, 1(2), 153â163. Portico.

Authors 2

Jane S. Murray (first)
Peter Politzer (additional)

References 69 Referenced 1,294

10.1021/j100084a048
10.1002/jcc.540141213
10.1007/3-540-06399-4_6
10.1016/S0065-3276(08)60236-1
10.1016/0009-2614(79)87077-3
10.1007/978-1-4757-9634-6
10.1002/(SICI)1096-987X(19960730)17:10<1258::AID-JCC6>3.0.CO;2-N
{'key': 'e_1_2_8_9_2', 'first-page': '1698', 'volume-title': 'Encyclopedia of Computational Chemistry', 'author': 'Connolly ML', 'year': '1998'} / Encyclopedia of Computational Chemistry by Connolly ML (1998)
10.1021/ja00260a006
10.1016/0166-1280(92)87156-T
10.1007/BF00581473
10.1063/1.456622
10.1063/1.457607
10.1063/1.460625
10.1063/1.459703
10.1063/1.479749
{'key': 'e_1_2_8_18_2', 'volume-title': 'Gaussian 09, Revision A.1', 'author': 'Frisch MJ', 'year': '2009'} / Gaussian 09, Revision A.1 by Frisch MJ (2009)
10.1007/s00894-010-0692-x
{'key': 'e_1_2_8_20_2', 'first-page': '267', 'article-title': 'Molecular surfaces, van der Waals radii and electrostatic potentials in relation to noncovalent interactions', 'volume': '82', 'author': 'Murray JS', 'year': '2009', 'journal-title': 'Croat Chem Acta'} / Croat Chem Acta / Molecular surfaces, van der Waals radii and electrostatic potentials in relation to noncovalent interactions by Murray JS (2009)
10.1016/0263-7855(94)80002-2
10.1021/j100249a012
10.1016/S1380-7323(96)80044-6
10.1139/v95-063
10.1021/ja00156a032
10.1021/jp049874o
10.1007/s00894-007-0176-9
10.1002/qua.21352
10.1007/s00894-007-0225-4
10.1007/s00894-008-0386-9
10.1002/qua.22787
10.1039/c004189k
10.1002/qua.560440709
10.1007/s00894-006-0130-2
10.1021/ct8004134
10.1007/s11224-009-9550-9
10.1007/s00894-008-0280-5
10.1021/ja00456a072
10.1021/ja00275a012
10.1073/pnas.0407607101
10.1139/v74-540
10.1002/(SICI)1521-3773(20000515)39:10<1782::AID-ANIE1782>3.0.CO;2-5
10.1002/qua.21419
10.1021/ar0400995
10.1021/ja016348r
10.1021/ja056827g
10.1021/jp066745u
10.1073/pnas.79.12.3754
10.1289/ehp.8561191
10.1002/9780470125793.ch7
10.1021/cr00036a002
10.1002/qua.1031
10.1002/1097-461X(2000)80:2<184::AID-QUA12>3.0.CO;2-O
10.1016/S0166-1280(97)00162-0
10.1016/S0378-3812(01)00463-0
10.1002/qua.10109
10.1007/s00894-010-0709-5
{'key': 'e_1_2_8_58_2', 'first-page': '294', 'volume-title': 'The Force Concept in Chemistry', 'author': 'Politzer P', 'year': '1981'} / The Force Concept in Chemistry by Politzer P (1981)
10.1021/ja00014a010
10.1007/BF00549256
10.1103/PhysRev.136.B864
10.1103/PhysRevA.44.144
10.1002/(SICI)1097-461X(1996)58:1<11::AID-QUA2>3.0.CO;2-0
10.1007/s00214-002-0363-9
10.1007/s00214-003-0533-4
10.1063/1.471808
10.1002/jcc.10209
10.1021/ar00109a003
10.1063/1.2718950
{'key': 'e_1_2_8_70_2', 'first-page': '243', 'volume-title': 'Chemical Reactivity Theory: A Density Functional View', 'author': 'Politzer P', 'year': '2009'} / Chemical Reactivity Theory: A Density Functional View by Politzer P (2009)

Dates

Type	When
Created	14 years, 1 month ago (June 25, 2011, 6:50 p.m.)
Deposited	1 year, 11 months ago (Sept. 6, 2023, 12:13 p.m.)
Indexed	1 day ago (Aug. 21, 2025, 12:35 p.m.)
Issued	14 years, 6 months ago (Feb. 18, 2011)
Published	14 years, 6 months ago (Feb. 18, 2011)
Published Online	14 years, 6 months ago (Feb. 18, 2011)
Published Print	14 years, 5 months ago (March 1, 2011)

Funders 0

None

BibTeX

@article{Murray_2011, title={The electrostatic potential: an overview}, volume={1}, ISSN={1759-0884}, url={http://dx.doi.org/10.1002/wcms.19}, DOI={10.1002/wcms.19}, number={2}, journal={WIREs Computational Molecular Science}, publisher={Wiley}, author={Murray, Jane S. and Politzer, Peter}, year={2011}, month=feb, pages={153–163} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        21
      ]
    ],
    "date-time": "2025-08-21T16:35:01Z",
    "timestamp": 1755794101261
  },
  "reference-count": 69,
  "publisher": "Wiley",
  "issue": "2",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2011,
            2,
            18
          ]
        ],
        "date-time": "2011-02-18T00:00:00Z",
        "timestamp": 1297987200000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2011,
        3
      ]
    ]
  },
  "abstract": "<jats:title>Abstract</jats:title><jats:p>The electrostatic potential <jats:italic>V</jats:italic>(<jats:bold>r</jats:bold>) that is created by a system of nuclei and electrons is formulated directly from Coulomb's law and is a physical observable, which can be determined both experimentally and computationally. When <jats:italic>V</jats:italic>(<jats:bold>r</jats:bold>) is evaluated in the outer regions of a molecule, it shows how the latter is \u2018seen\u2019 by an approaching reactant, and thus is a useful guide to the molecule's reactive behavior, especially in noncovalent interactions. However, <jats:italic>V</jats:italic>(<jats:bold>r</jats:bold>) is a fundamental property of a system, the significance of which goes beyond its role in reactivity. For example, the energy of an atom or molecule can be expressed rigorously in terms of the electrostatic potentials at its nuclei. These and other features of <jats:italic>V</jats:italic>(<jats:bold>r</jats:bold>) are discussed in this overview. \u00a9 2011 John Wiley &amp; Sons, Ltd. <jats:italic>WIREs Comput Mol Sci</jats:italic> 2011 1 153\u2010163 DOI: 10.1002/wcms.19</jats:p><jats:p>This article is categorized under:\n<jats:list list-type=\"explicit-label\">\n<jats:list-item><jats:p>Structure and Mechanism &gt; Molecular Structures</jats:p></jats:list-item>\n</jats:list></jats:p>",
  "DOI": "10.1002/wcms.19",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2011,
        6,
        25
      ]
    ],
    "date-time": "2011-06-25T22:50:29Z",
    "timestamp": 1309042229000
  },
  "page": "153-163",
  "source": "Crossref",
  "is-referenced-by-count": 1294,
  "title": "The electrostatic potential: an overview",
  "prefix": "10.1002",
  "volume": "1",
  "author": [
    {
      "given": "Jane S.",
      "family": "Murray",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Peter",
      "family": "Politzer",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2011,
        2,
        18
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_8_2_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/j100084a048"
    },
    {
      "key": "e_1_2_8_3_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.540141213"
    },
    {
      "key": "e_1_2_8_4_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/3-540-06399-4_6"
    },
    {
      "key": "e_1_2_8_5_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0065-3276(08)60236-1"
    },
    {
      "key": "e_1_2_8_6_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0009-2614(79)87077-3"
    },
    {
      "key": "e_1_2_8_7_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/978-1-4757-9634-6"
    },
    {
      "key": "e_1_2_8_8_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/(SICI)1096-987X(19960730)17:10<1258::AID-JCC6>3.0.CO;2-N"
    },
    {
      "key": "e_1_2_8_9_2",
      "first-page": "1698",
      "volume-title": "Encyclopedia of Computational Chemistry",
      "author": "Connolly ML",
      "year": "1998"
    },
    {
      "key": "e_1_2_8_10_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00260a006"
    },
    {
      "key": "e_1_2_8_11_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0166-1280(92)87156-T"
    },
    {
      "key": "e_1_2_8_12_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF00581473"
    },
    {
      "key": "e_1_2_8_13_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.456622"
    },
    {
      "key": "e_1_2_8_14_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.457607"
    },
    {
      "key": "e_1_2_8_15_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.460625"
    },
    {
      "key": "e_1_2_8_16_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.459703"
    },
    {
      "key": "e_1_2_8_17_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.479749"
    },
    {
      "key": "e_1_2_8_18_2",
      "volume-title": "Gaussian 09, Revision A.1",
      "author": "Frisch MJ",
      "year": "2009"
    },
    {
      "key": "e_1_2_8_19_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-010-0692-x"
    },
    {
      "key": "e_1_2_8_20_2",
      "first-page": "267",
      "article-title": "Molecular surfaces, van der Waals radii and electrostatic potentials in relation to noncovalent interactions",
      "volume": "82",
      "author": "Murray JS",
      "year": "2009",
      "journal-title": "Croat Chem Acta"
    },
    {
      "key": "e_1_2_8_21_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0263-7855(94)80002-2"
    },
    {
      "key": "e_1_2_8_22_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/j100249a012"
    },
    {
      "key": "e_1_2_8_23_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S1380-7323(96)80044-6"
    },
    {
      "key": "e_1_2_8_24_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1139/v95-063"
    },
    {
      "key": "e_1_2_8_25_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00156a032"
    },
    {
      "key": "e_1_2_8_26_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp049874o"
    },
    {
      "key": "e_1_2_8_27_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-007-0176-9"
    },
    {
      "key": "e_1_2_8_28_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.21352"
    },
    {
      "key": "e_1_2_8_29_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-007-0225-4"
    },
    {
      "key": "e_1_2_8_30_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-008-0386-9"
    },
    {
      "key": "e_1_2_8_31_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.22787"
    },
    {
      "key": "e_1_2_8_32_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/c004189k"
    },
    {
      "key": "e_1_2_8_33_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.560440709"
    },
    {
      "key": "e_1_2_8_34_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-006-0130-2"
    },
    {
      "key": "e_1_2_8_35_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct8004134"
    },
    {
      "key": "e_1_2_8_36_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s11224-009-9550-9"
    },
    {
      "key": "e_1_2_8_37_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-008-0280-5"
    },
    {
      "key": "e_1_2_8_38_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00456a072"
    },
    {
      "key": "e_1_2_8_39_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00275a012"
    },
    {
      "key": "e_1_2_8_40_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.0407607101"
    },
    {
      "key": "e_1_2_8_41_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1139/v74-540"
    },
    {
      "key": "e_1_2_8_42_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/(SICI)1521-3773(20000515)39:10<1782::AID-ANIE1782>3.0.CO;2-5"
    },
    {
      "key": "e_1_2_8_43_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.21419"
    },
    {
      "key": "e_1_2_8_44_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ar0400995"
    },
    {
      "key": "e_1_2_8_45_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja016348r"
    },
    {
      "key": "e_1_2_8_46_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja056827g"
    },
    {
      "key": "e_1_2_8_47_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp066745u"
    },
    {
      "key": "e_1_2_8_48_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.79.12.3754"
    },
    {
      "key": "e_1_2_8_49_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1289/ehp.8561191"
    },
    {
      "key": "e_1_2_8_50_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/9780470125793.ch7"
    },
    {
      "key": "e_1_2_8_51_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cr00036a002"
    },
    {
      "key": "e_1_2_8_52_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.1031"
    },
    {
      "key": "e_1_2_8_53_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/1097-461X(2000)80:2<184::AID-QUA12>3.0.CO;2-O"
    },
    {
      "key": "e_1_2_8_54_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0166-1280(97)00162-0"
    },
    {
      "key": "e_1_2_8_55_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0378-3812(01)00463-0"
    },
    {
      "key": "e_1_2_8_56_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.10109"
    },
    {
      "key": "e_1_2_8_57_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-010-0709-5"
    },
    {
      "key": "e_1_2_8_58_2",
      "first-page": "294",
      "volume-title": "The Force Concept in Chemistry",
      "author": "Politzer P",
      "year": "1981"
    },
    {
      "key": "e_1_2_8_59_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00014a010"
    },
    {
      "key": "e_1_2_8_60_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF00549256"
    },
    {
      "key": "e_1_2_8_61_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRev.136.B864"
    },
    {
      "key": "e_1_2_8_62_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevA.44.144"
    },
    {
      "key": "e_1_2_8_63_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/(SICI)1097-461X(1996)58:1<11::AID-QUA2>3.0.CO;2-0"
    },
    {
      "key": "e_1_2_8_64_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00214-002-0363-9"
    },
    {
      "key": "e_1_2_8_65_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00214-003-0533-4"
    },
    {
      "key": "e_1_2_8_66_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.471808"
    },
    {
      "key": "e_1_2_8_67_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.10209"
    },
    {
      "key": "e_1_2_8_68_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ar00109a003"
    },
    {
      "key": "e_1_2_8_69_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.2718950"
    },
    {
      "key": "e_1_2_8_70_2",
      "first-page": "243",
      "volume-title": "Chemical Reactivity Theory: A Density Functional View",
      "author": "Politzer P",
      "year": "2009"
    }
  ],
  "container-title": "WIREs Computational Molecular Science",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.19",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.19",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.19",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.19",
      "content-type": "application/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.19",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        9,
        6
      ]
    ],
    "date-time": "2023-09-06T16:13:45Z",
    "timestamp": 1694016825000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.19"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2011,
        2,
        18
      ]
    ]
  },
  "references-count": 69,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          2011,
          3
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/wcms.19"
  ],
  "URL": "http://dx.doi.org/10.1002/wcms.19",
  "relation": {},
  "ISSN": [
    "1759-0876",
    "1759-0884"
  ],
  "subject": [],
  "container-title-short": "WIREs Comput Mol Sci",
  "published": {
    "date-parts": [
      [
        2011,
        2,
        18
      ]
    ]
  }
}