DOI: 10.1063/1.1742588. Correlation of Infrared Stretching Frequencies and Hydrogen Bond Distances in Crystals

Correlation of Infrared Stretching Frequencies and Hydrogen Bond Distances in Crystals

10.1063/1.1742588

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Empirical correlations between X–H≡Y distance R and frequency shift of the X–H stretching motion Δv are presented for O–H≡O, N–H≡O, and N–H≡N hydrogen bonds. A linear correlation is possible provided a distinct straight line is assumed for each hydrogen bond type. The equations of the best straight lines and standard deviations are: O−H···O Δν(cm−1)=4.43·103(2.84−R) σ(Δν)=199cm−1N−H···O Δν(cm−1)=0.548·103(3.21−R)σ(Δν)=24cm−1N−H···N Δν(cm−1)=1.05·103(3.38−R) ?

Bibliography

Pimentel, G. C., & Sederholm, C. H. (1956). Correlation of Infrared Stretching Frequencies and Hydrogen Bond Distances in Crystals. The Journal of Chemical Physics, 24(4), 639â641.

Authors 2

George C. Pimentel (first)
Charles H. Sederholm (additional)

References 4 Referenced 240

10.1063/1.1700787 / J. Chem. Phys. (1952)
10.1063/1.1698581 / J. Chem. Phys. (1953)
10.1063/1.1742196 / J. Chem. Phys. (1955)
{'key': '2024020816415003400_r4'}

Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 7:46 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 12:45 p.m.)
Indexed	6 hours, 11 minutes ago (Aug. 31, 2025, 6:10 a.m.)
Issued	69 years, 4 months ago (April 1, 1956)
Published	69 years, 4 months ago (April 1, 1956)
Published Print	69 years, 4 months ago (April 1, 1956)

Funders 0

None

BibTeX

@article{Pimentel_1956, title={Correlation of Infrared Stretching Frequencies and Hydrogen Bond Distances in Crystals}, volume={24}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1742588}, DOI={10.1063/1.1742588}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pimentel, George C. and Sederholm, Charles H.}, year={1956}, month=apr, pages={639–641} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        31
      ]
    ],
    "date-time": "2025-08-31T10:10:19Z",
    "timestamp": 1756635019437
  },
  "reference-count": 4,
  "publisher": "AIP Publishing",
  "issue": "4",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1956,
        4,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Empirical correlations between X\u2013H\u2261Y distance R and frequency shift of the X\u2013H stretching motion \u0394v are presented for O\u2013H\u2261O, N\u2013H\u2261O, and N\u2013H\u2261N hydrogen bonds. A linear correlation is possible provided a distinct straight line is assumed for each hydrogen bond type. The equations of the best straight lines and standard deviations are: O\u2212H\u00b7\u00b7\u00b7O\u2009\u2009\u0394\u03bd(cm\u22121)=4.43\u00b7103(2.84\u2212R)\u2009\u03c3(\u0394\u03bd)=199cm\u22121N\u2212H\u00b7\u00b7\u00b7O\u2009\u2009\u0394\u03bd(cm\u22121)=0.548\u00b7103(3.21\u2212R)\u03c3(\u0394\u03bd)=24cm\u22121N\u2212H\u00b7\u00b7\u00b7N\u2009\u2009\u0394\u03bd(cm\u22121)=1.05\u00b7103(3.38\u2212R)\u2009\u2009\u2009\u2009\u2009\u2009?</jats:p>",
  "DOI": "10.1063/1.1742588",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        1,
        6
      ]
    ],
    "date-time": "2005-01-06T00:46:58Z",
    "timestamp": 1104972418000
  },
  "page": "639-641",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 240,
  "title": "Correlation of Infrared Stretching Frequencies and Hydrogen Bond Distances in Crystals",
  "prefix": "10.1063",
  "volume": "24",
  "author": [
    {
      "given": "George C.",
      "family": "Pimentel",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry and Chemical Engineering, University of California, Berkeley, California"
        }
      ]
    },
    {
      "given": "Charles H.",
      "family": "Sederholm",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Chemical Engineering, University of California, Berkeley, California"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020816415003400_r1",
      "doi-asserted-by": "crossref",
      "first-page": "1487",
      "DOI": "10.1063/1.1700787",
      "volume": "20",
      "year": "1952",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020816415003400_r2",
      "doi-asserted-by": "crossref",
      "first-page": "166",
      "DOI": "10.1063/1.1698581",
      "volume": "21",
      "year": "1953",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020816415003400_r3",
      "doi-asserted-by": "crossref",
      "first-page": "1099",
      "DOI": "10.1063/1.1742196",
      "volume": "23",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020816415003400_r4"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/24/4/639/18809248/639_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/24/4/639/18809248/639_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        8
      ]
    ],
    "date-time": "2024-02-08T17:45:02Z",
    "timestamp": 1707414302000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/24/4/639/74423/Correlation-of-Infrared-Stretching-Frequencies-and"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1956,
        4,
        1
      ]
    ]
  },
  "references-count": 4,
  "journal-issue": {
    "issue": "4",
    "published-print": {
      "date-parts": [
        [
          1956,
          4,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1742588",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1956,
        4
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1956,
        4,
        1
      ]
    ]
  }
}