DOI: 10.1098/rspa.1971.0161. Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanide

Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanide

10.1098/rspa.1971.0161

Crossref journal-article

The Royal Society

Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences (175)

Abstract

The infrared spectra of the gas phase complexes HCN-HF, DCN-DF and four isotopic species of CH3CN-HF have been measured over the range 200 to 4000 cm -1 . Two bands have been observed, one associated with the stretching vibration of HF in the complex and the other with a bending vibration of the hydrogen bond itself. At higher resolution both bands show fine structure which has been interpreted as being a series of hot bands associated with transitions from excited levels of another low-frequency bending vibration of the hydrogen bond. In the first band the peaks are P branch bandheads in the individual hot bands and in the second band they are sharp Q branches. From temperature studies of these bands and from the effects of isotopic substitution on the spacing of the fine structure the frequency of the lower bending vibration has been determined. Further structure in the first band gives the frequency of the stretching vibration of the hydrogen bond itself. A complete assignment of all the vibrations associated with the hydrogen bond has therefore been made. From the frequencies of the two bending motions (555 and 70 cm -1 for the HCN-HF complex) values of the bending force constants have been calculated. Several anharmonic constants have also been measured and the effect of anharmonicity on the breadth of bands associated with the hydrogen bond is discussed.

Bibliography

Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanide. (1971). Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences, 325(1560), 133â149.

Authors 0

None

References 25 Referenced 117

A rnold J . & Millen D. J . 1965 J.diem.
B elozerskaya L. P . & Shchepkin D. N . 1966 Optics and Spectrosc. Molec. Spectrosc. (Suppl. II) p. 146.
B ertie J . E . & Millen D. J . 1965
Carlson G. L . W itkow ski It. E . & F ateley W . G. 1966a
J.chem. Soc. A pp. 497 514. acta 22 1117.
10.1038/2111289a0
{'key': 'p_7', 'first-page': '162', 'article-title': 'Chem. phys', 'volume': '2', 'author': 'Sikka S. K .', 'year': '1968', 'journal-title': 'Lett.'} / Lett. / Chem. phys by Sikka S. K . (1968)
Costain C. C. & S riv astav a G. P . 1964 J . chem. P hys. 41 1620. (10.1063/1.1726133)
Couzi M. le Calve J . v a n H uong P . & Lascom be J . 1970 J . molec. Struct. 363. (10.1016/0022-2860(70)80042-4)
{'key': 'p_10', 'first-page': '832', 'article-title': 'C. r. hebd', 'volume': '270', 'author': 'Couzi M.', 'year': '1970', 'journal-title': 'Acad. Sci. P aris B'} / Acad. Sci. P aris B / C. r. hebd by Couzi M. (1970)
E isenberg D. & K auzm ann W . 1969 The structure and properties of water. O xford: Clarendon Press.
H am ilton W . C. & Ibers J . A. 1968 Hydrogen bonding in solids. New Y ork: W . A. B enjam in Inc.
H erzberg G. 1945 Infrared and R am an spectra.New Y o rk : v an N ostrand.
Jones W . J . Seel R . M. & Sheppard N. 1969 Spectrochim. acta 25 A 385. (10.1016/0584-8539(69)80034-6)
L am bert J . D. & Callear A. B. 1969 Comprehensive chemical kinetics vol. 3 (eds. C. H . B am ford an d C. F . H . Tipper). L ondon: E Isevier.
Nielsen H . H . 1951 Rev. M od. P hys. 23 90. (10.1103/RevModPhys.23.90)
P im entel G. C. & M cLellan A. L. i960 The nature of the hydrogen bond. San Francisco: Freem an.
10.1098/rspa.1951.0024
Popplewell R . J . L. 1971 J . scient. Instrum . (In th e press).
Sam sonov O. A. & Millen D. J . 1965 J . chem. Soc. A p. 3085.
Sheppard N. i960 Hydrogen bonding (ed. D. H adzi). L ondon: Pergam on.
S u tton L. E . 1958 (editor). Tables of interatomic distances and configurations in molecules and ions. L ondon: Chemical Society.
{'key': 'p_23', 'first-page': '137', 'article-title': 'Proc. R', 'volume': '322', 'author': 'Thom R .', 'year': '1971', 'journal-title': 'Soc. Lond. A'} / Soc. Lond. A / Proc. R by Thom R . (1971)
Thom as R . K . & Thom pson H . W . 1968 Spectrochim. acta 24 A 1337 1353.
{'key': 'p_25', 'first-page': '303', 'article-title': 'Proc. R', 'volume': '316', 'author': 'Thom R .', 'year': '1970', 'journal-title': 'Soc. Lond. A'} / Soc. Lond. A / Proc. R by Thom R . (1970)

Dates

Type	When
Created	18 years, 8 months ago (Dec. 15, 2006, 4:58 p.m.)
Deposited	4 years, 6 months ago (Feb. 20, 2021, 2:03 p.m.)
Indexed	3 months ago (May 22, 2025, 3:48 a.m.)
Issued	53 years, 10 months ago (Oct. 5, 1971)
Published	53 years, 10 months ago (Oct. 5, 1971)
Published Online	28 years, 7 months ago (Jan. 1, 1997)
Published Print	53 years, 10 months ago (Oct. 5, 1971)

Funders 0

None

BibTeX

@article{1971, volume={325}, ISSN={0080-4630}, url={http://dx.doi.org/10.1098/rspa.1971.0161}, DOI={10.1098/rspa.1971.0161}, number={1560}, journal={Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences}, publisher={The Royal Society}, year={1971}, month=oct, pages={133–149} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        5,
        22
      ]
    ],
    "date-time": "2025-05-22T07:48:59Z",
    "timestamp": 1747900139788
  },
  "reference-count": 25,
  "publisher": "The Royal Society",
  "issue": "1560",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            1971,
            10,
            5
          ]
        ],
        "date-time": "1971-10-05T00:00:00Z",
        "timestamp": 55468800000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://royalsociety.org/journals/ethics-policies/data-sharing-mining/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1971,
        10,
        5
      ]
    ]
  },
  "abstract": "<jats:p>\n            The infrared spectra of the gas phase complexes HCN-HF, DCN-DF and four isotopic species of CH3CN-HF have been measured over the range 200 to 4000 cm\n            <jats:sup>-1</jats:sup>\n            . Two bands have been observed, one associated with the stretching vibration of HF in the complex and the other with a bending vibration of the hydrogen bond itself. At higher resolution both bands show fine structure which has been interpreted as being a series of hot bands associated with transitions from excited levels of another low-frequency bending vibration of the hydrogen bond. In the first band the peaks are P branch bandheads in the individual hot bands and in the second band they are sharp Q branches. From temperature studies of these bands and from the effects of isotopic substitution on the spacing of the fine structure the frequency of the lower bending vibration has been determined. Further structure in the first band gives the frequency of the stretching vibration of the hydrogen bond itself. A complete assignment of all the vibrations associated with the hydrogen bond has therefore been made. From the frequencies of the two bending motions (555 and 70 cm\n            <jats:sup>-1</jats:sup>\n            for the HCN-HF complex) values of the bending force constants have been calculated. Several anharmonic constants have also been measured and the effect of anharmonicity on the breadth of bands associated with the hydrogen bond is discussed.\n          </jats:p>",
  "DOI": "10.1098/rspa.1971.0161",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2006,
        12,
        15
      ]
    ],
    "date-time": "2006-12-15T21:58:17Z",
    "timestamp": 1166219897000
  },
  "page": "133-149",
  "source": "Crossref",
  "is-referenced-by-count": 117,
  "title": "Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanide",
  "prefix": "10.1098",
  "volume": "325",
  "member": "175",
  "published-online": {
    "date-parts": [
      [
        1997,
        1
      ]
    ]
  },
  "reference": [
    {
      "key": "p_1",
      "unstructured": "A rnold J . & Millen D. J . 1965 J.diem."
    },
    {
      "key": "p_2",
      "unstructured": "B elozerskaya L. P . & Shchepkin D. N . 1966 Optics and Spectrosc. Molec. Spectrosc. (Suppl. II) p. 146."
    },
    {
      "key": "p_3",
      "unstructured": "B ertie J . E . & Millen D. J . 1965"
    },
    {
      "key": "p_4",
      "unstructured": "Carlson G. L . W itkow ski It. E . & F ateley W . G. 1966a"
    },
    {
      "key": "p_5",
      "unstructured": "J.chem. Soc. A pp. 497 514. acta 22 1117."
    },
    {
      "key": "p_6",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/2111289a0"
    },
    {
      "key": "p_7",
      "first-page": "162",
      "article-title": "Chem. phys",
      "volume": "2",
      "author": "Sikka S. K .",
      "year": "1968",
      "journal-title": "Lett."
    },
    {
      "key": "p_8",
      "doi-asserted-by": "crossref",
      "unstructured": "Costain C. C. & S riv astav a G. P . 1964 J . chem. P hys. 41 1620.",
      "DOI": "10.1063/1.1726133"
    },
    {
      "key": "p_9",
      "doi-asserted-by": "crossref",
      "unstructured": "Couzi M. le Calve J . v a n H uong P . & Lascom be J . 1970 J . molec. Struct. 363.",
      "DOI": "10.1016/0022-2860(70)80042-4"
    },
    {
      "key": "p_10",
      "first-page": "832",
      "article-title": "C. r. hebd",
      "volume": "270",
      "author": "Couzi M.",
      "year": "1970",
      "journal-title": "Acad. Sci. P aris B"
    },
    {
      "key": "p_11",
      "unstructured": "E isenberg D. & K auzm ann W . 1969 The structure and properties of water. O xford: Clarendon Press."
    },
    {
      "key": "p_12",
      "unstructured": "H am ilton W . C. & Ibers J . A. 1968 Hydrogen bonding in solids. New Y ork: W . A. B enjam in Inc."
    },
    {
      "key": "p_13",
      "unstructured": "H erzberg G. 1945 Infrared and R am an spectra.New Y o rk : v an N ostrand."
    },
    {
      "key": "p_14",
      "doi-asserted-by": "crossref",
      "unstructured": "Jones W . J . Seel R . M. & Sheppard N. 1969 Spectrochim. acta 25 A 385.",
      "DOI": "10.1016/0584-8539(69)80034-6"
    },
    {
      "key": "p_15",
      "unstructured": "L am bert J . D. & Callear A. B. 1969 Comprehensive chemical kinetics vol. 3 (eds. C. H . B am ford an d C. F . H . Tipper). L ondon: E Isevier."
    },
    {
      "key": "p_16",
      "doi-asserted-by": "crossref",
      "unstructured": "Nielsen H . H . 1951 Rev. M od. P hys. 23 90.",
      "DOI": "10.1103/RevModPhys.23.90"
    },
    {
      "key": "p_17",
      "unstructured": "P im entel G. C. & M cLellan A. L. i960 The nature of the hydrogen bond. San Francisco: Freem an."
    },
    {
      "key": "p_18",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1951.0024"
    },
    {
      "key": "p_19",
      "unstructured": "Popplewell R . J . L. 1971 J . scient. Instrum . (In th e press)."
    },
    {
      "key": "p_20",
      "unstructured": "Sam sonov O. A. & Millen D. J . 1965 J . chem. Soc. A p. 3085."
    },
    {
      "key": "p_21",
      "unstructured": "Sheppard N. i960 Hydrogen bonding (ed. D. H adzi). L ondon: Pergam on."
    },
    {
      "key": "p_22",
      "unstructured": "S u tton L. E . 1958 (editor). Tables of interatomic distances and configurations in molecules and ions. L ondon: Chemical Society."
    },
    {
      "key": "p_23",
      "first-page": "137",
      "article-title": "Proc. R",
      "volume": "322",
      "author": "Thom R .",
      "year": "1971",
      "journal-title": "Soc. Lond. A"
    },
    {
      "key": "p_24",
      "unstructured": "Thom as R . K . & Thom pson H . W . 1968 Spectrochim. acta 24 A 1337 1353."
    },
    {
      "key": "p_25",
      "first-page": "303",
      "article-title": "Proc. R",
      "volume": "316",
      "author": "Thom R .",
      "year": "1970",
      "journal-title": "Soc. Lond. A"
    }
  ],
  "container-title": "Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1971.0161",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1971.0161",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        2,
        20
      ]
    ],
    "date-time": "2021-02-20T19:03:39Z",
    "timestamp": 1613847819000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://royalsocietypublishing.org/doi/10.1098/rspa.1971.0161"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1971,
        10,
        5
      ]
    ]
  },
  "references-count": 25,
  "journal-issue": {
    "issue": "1560",
    "published-print": {
      "date-parts": [
        [
          1971,
          10,
          5
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1098/rspa.1971.0161"
  ],
  "URL": "http://dx.doi.org/10.1098/rspa.1971.0161",
  "relation": {},
  "ISSN": [
    "0080-4630"
  ],
  "subject": [],
  "container-title-short": "Proc. R. Soc. Lond. A",
  "published": {
    "date-parts": [
      [
        1971,
        10,
        5
      ]
    ]
  }
}