DOI: 10.1063/1.450691. The structure of n-alkanes: High precision a b i n i t i o calculation and relation to vibrational spectra

The structure of n-alkanes: High precision a b i n i t i o calculation and relation to vibrational spectra

10.1063/1.450691

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Detailed geometries and deuterium-isolated CH stretching frequencies are calculated for several different conformers of small n-alkanes at a number of levels of ab initio theory. The results of the calculations are carefully compared to experiment. The calculated frequencies fit a linear correlation to the calculated bond lengths with a mean absolute error of about 3 cm−1. The experimental frequencies fit this correlation more closely. Notable deviations from the correlation occur for the crowded C–H bonds that exist in gauche conformers. The changes in geometry on rotating a methyl group in propane are calculated and compared with experimental results on frequency shifts for n-alkane methyl groups.

Bibliography

Aljibury, A. L., Snyder, R. G., Strauss, H. L., & Raghavachari, K. (1986). The structure of n-alkanes: High precision a bâi n i t i o calculation and relation to vibrational spectra. The Journal of Chemical Physics, 84(12), 6872â6878.

Authors 4

A. L. Aljibury (first)
R. G. Snyder (additional)
Herbert L. Strauss (additional)
Krishnan Raghavachari (additional)

References 32 Referenced 60

{'key': '2024021003292195400_r1', 'first-page': '399', 'volume': '7', 'year': '1978', 'journal-title': 'Q. Rev.'} / Q. Rev. (1978)
10.1016/0022-2860(84)87044-1 / J. Mol. Struct. (1984)
10.1063/1.447983 / J. Chem. Phys. (1984)
10.1063/1.447677 / J. Chem. Phys. (1984)
{'key': '2024021003292195400_r5', 'first-page': '1118', 'volume': '82', 'year': '1982', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1982)
10.1016/0166-1280(82)80026-2 / J. Mol. Struct. (1982)
10.1016/0022-2860(83)90083-2 / J. Mol. Struct. (1983)
10.1080/00268977600101071 / Mol. Phys. (1976)
10.1021/ja00509a013 / J. Am. Chem. Soc. (1979)
{'key': '2024021003292195400_r7a'}
{'key': '2024021003292195400_r8', 'first-page': '225', 'volume': '13', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1979)
{'key': '2024021003292195400_r8a', 'first-page': '269', 'volume': '15', 'year': '1981', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1981)
10.1063/1.1674902 / J. Chem. Phys. (1971)
10.1063/1.1677527 / J. Chem. Phys. (1972)
10.1063/1.447772 / J. Chem. Phys. (1984)
10.1016/0584-8539(73)80143-6 / Spectrochim. Acta Part A (1973)
10.1063/1.1731434 / J. Chem. Phys. (1960)
10.1246/bcsj.45.1291 / Bull. Chem. Soc. Jpn. (1972)
10.1246/bcsj.32.748 / Bull. Chem. Soc. Jpn. (1959)
10.1016/0022-2860(77)87091-9 / J. Mol. Struct. (1977)
10.1063/1.1695799 / J. Chem. Phys. (1965)
10.1063/1.1734149 / J. Chem. Phys. (1963)
10.1021/ja00770a028 / J. Am. Chem. Soc. (1972)
{'key': '2024021003292195400_r19'}
10.1016/0009-2614(72)80259-8 / Chem. Phys. Lett. (1972)
10.1103/PhysRev.46.618 / Phys. Rev. (1934)
10.1002/qua.560090204 / Int. J. Quantum Chem. (1975)
10.1063/1.444864 / J. Chem. Phys. (1983)
10.1063/1.1670324 / J. Chem. Phys. (1968)
{'key': '2024021003292195400_r25'}
10.1063/1.432472 / J. Chem. Phys. (1976)
10.1063/1.1749433 / J. Chem. Phys. (1934)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:47 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 1:02 a.m.)
Issued	39 years, 2 months ago (June 15, 1986)
Published	39 years, 2 months ago (June 15, 1986)
Published Print	39 years, 2 months ago (June 15, 1986)

Funders 0

None

BibTeX

@article{Aljibury_1986, title={The structure of n-alkanes: High precision a b i n i t i o calculation and relation to vibrational spectra}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450691}, DOI={10.1063/1.450691}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Aljibury, A. L. and Snyder, R. G. and Strauss, Herbert L. and Raghavachari, Krishnan}, year={1986}, month=jun, pages={6872–6878} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T06:02:30Z",
    "timestamp": 1707631350374
  },
  "reference-count": 32,
  "publisher": "AIP Publishing",
  "issue": "12",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1986,
        6,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Detailed geometries and deuterium-isolated CH stretching frequencies are calculated for several different conformers of small n-alkanes at a number of levels of ab\u2008initio theory. The results of the calculations are carefully compared to experiment. The calculated frequencies fit a linear correlation to the calculated bond lengths with a mean absolute error of about 3 cm\u22121. The experimental frequencies fit this correlation more closely. Notable deviations from the correlation occur for the crowded C\u2013H bonds that exist in gauche conformers. The changes in geometry on rotating a methyl group in propane are calculated and compared with experimental results on frequency shifts for n-alkane methyl groups.</jats:p>",
  "DOI": "10.1063/1.450691",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:00:59Z",
    "timestamp": 1027688459000
  },
  "page": "6872-6878",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 60,
  "title": "The structure of <i>n</i>-alkanes: High precision <i>a</i>\n                  <i>b</i>\u2008<i>i</i>\n                  <i>n</i>\n                  <i>i</i>\n                  <i>t</i>\n                  <i>i</i>\n                  <i>o</i> calculation and relation to vibrational spectra",
  "prefix": "10.1063",
  "volume": "84",
  "author": [
    {
      "given": "A. L.",
      "family": "Aljibury",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of California, Berkeley, California 94720"
        }
      ]
    },
    {
      "given": "R. G.",
      "family": "Snyder",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of California, Berkeley, California 94720"
        }
      ]
    },
    {
      "given": "Herbert L.",
      "family": "Strauss",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of California, Berkeley, California 94720"
        }
      ]
    },
    {
      "given": "Krishnan",
      "family": "Raghavachari",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "AT & T Bell Laboratories, Murray Hill, New Jersey 07974"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021003292195400_r1",
      "first-page": "399",
      "volume": "7",
      "year": "1978",
      "journal-title": "Q. Rev."
    },
    {
      "key": "2024021003292195400_r2",
      "doi-asserted-by": "crossref",
      "first-page": "313",
      "DOI": "10.1016/0022-2860(84)87044-1",
      "volume": "116",
      "year": "1984",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021003292195400_r3",
      "doi-asserted-by": "crossref",
      "first-page": "2717",
      "DOI": "10.1063/1.447983",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r4",
      "doi-asserted-by": "crossref",
      "first-page": "5352",
      "DOI": "10.1063/1.447677",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r5",
      "first-page": "1118",
      "volume": "82",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r6",
      "doi-asserted-by": "crossref",
      "first-page": "349",
      "DOI": "10.1016/0166-1280(82)80026-2",
      "volume": "86",
      "year": "1982",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021003292195400_r6a",
      "doi-asserted-by": "crossref",
      "first-page": "51",
      "DOI": "10.1016/0022-2860(83)90083-2",
      "volume": "100",
      "year": "1983",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021003292195400_r6b",
      "doi-asserted-by": "crossref",
      "first-page": "1359",
      "DOI": "10.1080/00268977600101071",
      "volume": "31",
      "year": "1976",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021003292195400_r7",
      "doi-asserted-by": "crossref",
      "first-page": "4085",
      "DOI": "10.1021/ja00509a013",
      "volume": "101",
      "year": "1979",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021003292195400_r7a"
    },
    {
      "key": "2024021003292195400_r8",
      "first-page": "225",
      "volume": "13",
      "year": "1979",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024021003292195400_r8a",
      "first-page": "269",
      "volume": "15",
      "year": "1981",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024021003292195400_r9",
      "doi-asserted-by": "crossref",
      "first-page": "724",
      "DOI": "10.1063/1.1674902",
      "volume": "54",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "2257",
      "DOI": "10.1063/1.1677527",
      "volume": "56",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1383",
      "DOI": "10.1063/1.447772",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r11",
      "doi-asserted-by": "crossref",
      "first-page": "1037",
      "DOI": "10.1016/0584-8539(73)80143-6",
      "volume": "29",
      "year": "1973",
      "journal-title": "Spectrochim. Acta Part A"
    },
    {
      "key": "2024021003292195400_r12",
      "doi-asserted-by": "crossref",
      "first-page": "1514",
      "DOI": "10.1063/1.1731434",
      "volume": "33",
      "year": "1960",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1291",
      "DOI": "10.1246/bcsj.45.1291",
      "volume": "45",
      "year": "1972",
      "journal-title": "Bull. Chem. Soc. Jpn."
    },
    {
      "key": "2024021003292195400_r14",
      "doi-asserted-by": "crossref",
      "first-page": "748",
      "DOI": "10.1246/bcsj.32.748",
      "volume": "32",
      "year": "1959",
      "journal-title": "Bull. Chem. Soc. Jpn."
    },
    {
      "key": "2024021003292195400_r15",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1016/0022-2860(77)87091-9",
      "volume": "38",
      "year": "1977",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021003292195400_r16",
      "doi-asserted-by": "crossref",
      "first-page": "3736",
      "DOI": "10.1063/1.1695799",
      "volume": "42",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r17",
      "doi-asserted-by": "crossref",
      "first-page": "3097",
      "DOI": "10.1063/1.1734149",
      "volume": "39",
      "year": "1963",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r18",
      "doi-asserted-by": "crossref",
      "first-page": "5310",
      "DOI": "10.1021/ja00770a028",
      "volume": "94",
      "year": "1972",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021003292195400_r19"
    },
    {
      "key": "2024021003292195400_r20",
      "doi-asserted-by": "crossref",
      "first-page": "217",
      "DOI": "10.1016/0009-2614(72)80259-8",
      "volume": "16",
      "year": "1972",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021003292195400_r21",
      "doi-asserted-by": "crossref",
      "first-page": "618",
      "DOI": "10.1103/PhysRev.46.618",
      "volume": "46",
      "year": "1934",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021003292195400_r22",
      "doi-asserted-by": "crossref",
      "first-page": "229",
      "DOI": "10.1002/qua.560090204",
      "volume": "9",
      "year": "1975",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024021003292195400_r23",
      "doi-asserted-by": "crossref",
      "first-page": "1270",
      "DOI": "10.1063/1.444864",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r24",
      "doi-asserted-by": "crossref",
      "first-page": "1908",
      "DOI": "10.1063/1.1670324",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r25"
    },
    {
      "key": "2024021003292195400_r26",
      "doi-asserted-by": "crossref",
      "first-page": "1883",
      "DOI": "10.1063/1.432472",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021003292195400_r27",
      "doi-asserted-by": "crossref",
      "first-page": "128",
      "DOI": "10.1063/1.1749433",
      "volume": "2",
      "year": "1934",
      "journal-title": "J. Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/84/12/6872/18959219/6872_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/84/12/6872/18959219/6872_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T04:47:18Z",
    "timestamp": 1707540438000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/84/12/6872/153964/The-structure-of-n-alkanes-High-precision-ab"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1986,
        6,
        15
      ]
    ]
  },
  "references-count": 32,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          1986,
          6,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.450691",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1986,
        6,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1986,
        6,
        15
      ]
    ]
  }
}