DOI: 10.1063/1.443615. Valence effective Hamiltonian study of the electronic structure of poly(<i>p</i>-phenylene) and poly(<i>p</i>-phenylene sulfide)

Valence effective Hamiltonian study of the electronic structure of poly(p-phenylene) and poly(p-phenylene sulfide)

10.1063/1.443615

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The parametrization of atomic potentials for sulfur is presented in the framework of the valence effective Hamiltonian (VEH) technique for polymers. The VEH method is applied to band structure and density of states calculations on poly(p-phenylene) and poly(p-phenylene sulfide), compounds of interest with regard to the conducting polymers area. The quality of the electronic structure description afforded by the VEH technique is demonstrated via a comparison of experimental XPS spectra for these polymers with spectra predicted theoretically. The ionization potential of poly(p-phenylene sulfide) is predicted to be 0.7 eV higher than poly(p-phenylene) in good agreement with experimental estimates.

Bibliography

BrÃ©das, J. L., Chance, R. R., Silbey, R., Nicolas, G., & Durand, Ph. (1982). Valence effective Hamiltonian study of the electronic structure of poly(p-phenylene) and poly(p-phenylene sulfide). The Journal of Chemical Physics, 77(1), 371â378.

Authors 5

J. L. Brédas (first)
R. R. Chance (additional)
R. Silbey (additional)
G. Nicolas (additional)
Ph. Durand (additional)

References 44 Referenced 143

{'key': '2024020922323092300_r1'}
{'key': '2024020922323092300_r2'}
10.1063/1.438420 / J. Chem. Phys. (1979)
{'key': '2024020922323092300_r4'}
{'key': '2024020922323092300_r4a'}
{'key': '2024020922323092300_r5'}
10.1021/j150607a006 / J. Phys. Chem. (1981)
10.1063/1.441833 / J. Chem. Phys. (1981)
10.1063/1.443405 / J. Chem. Phys. (1982)
{'key': '2024020922323092300_r8a', 'first-page': '231', 'volume': '15', 'year': '1981', 'journal-title': 'Int. J. Quantum Chem.'} / Int. J. Quantum Chem. (1981)
10.1002/pol.1980.130180103 / J. Polym. Sci. Polym. Lett. Ed. (1980)
10.1063/1.442217 / J. Chem. Phys. (1981)
{'key': '2024020922323092300_r10a', 'first-page': '117', 'volume': '20', 'year': '1982', 'journal-title': 'J. Polym. Sci. Polym. Phys. Ed.'} / J. Polym. Sci. Polym. Phys. Ed. (1982)
{'key': '2024020922323092300_r11'}
10.1016/0379-6779(81)90025-4 / Synth. Met. (1981)
{'key': '2024020922323092300_r12'}
10.1063/1.437630 / J. Chem. Phys. (1979)
10.1063/1.438872 / J. Chem. Phys. (1980)
{'key': '2024020922323092300_r14', 'first-page': '191', 'volume': '27', 'year': '1974', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1974)
10.1007/BF00963468 / Theor. Chim. Acta (1975)
10.1063/1.1840649 / J. Chem. Phys. (1967)
10.1063/1.1673374 / J. Chem. Phys. (1970)
{'key': '2024020922323092300_r16'}
10.1063/1.555605 / J. Phys. Chem. Ref. Data (1979)
{'key': '2024020922323092300_r18', 'first-page': '283', 'volume': '13', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1979)
10.1098/rspa.1979.0037 / Proc. R. Soc. London Ser. A (1979)
{'key': '2024020922323092300_r20', 'first-page': '193', 'volume': '1', 'year': '1979', 'journal-title': 'Synth. Met.'} / Synth. Met. (1979)
{'key': '2024020922323092300_r21', 'first-page': '863', 'volume': '43', 'year': '1980', 'journal-title': 'Org. Coat. Plast. Chem.'} / Org. Coat. Plast. Chem. (1980)
{'key': '2024020922323092300_r21a'}
10.1021/ja00887a019 / J. Am. Chem. Soc. (1963)
10.1021/jo01024a023 / J. Org. Chem. (1964)
10.1107/S0567740876003828 / Acta Crystallogr. Sect. B (1976)
{'key': '2024020922323092300_r23a', 'first-page': '625', 'volume': '34', 'year': '1978', 'journal-title': 'Acta Crystallogr. Sect. B'} / Acta Crystallogr. Sect. B (1978)
10.1002/bscb.19750840304 / Bull. Soc. Chim. Belg. (1975)
{'key': '2024020922323092300_r25'}
{'key': '2024020922323092300_r26'}
10.1002/qua.560110215 / Int. J. Quantum Chem. (1977)
{'key': '2024020922323092300_r28'}
10.1016/S0065-3276(08)60314-7 / Adv. Quantum Chem. (1980)
10.1007/BF00551341 / Theor. Chim. Acta (1979)
10.1016/0301-0104(80)85173-1 / Chem. Phys. (1980)
{'key': '2024020922323092300_r32'}
10.1016/0014-3057(71)90145-5 / Europ. Polym. J. (1971)
10.1016/0022-2860(80)80284-5 / J. Mol. Struct. (1980)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:10 p.m.)
Indexed	1 year, 6 months ago (Feb. 19, 2024, 2 p.m.)
Issued	43 years, 1 month ago (July 1, 1982)
Published	43 years, 1 month ago (July 1, 1982)
Published Print	43 years, 1 month ago (July 1, 1982)

Funders 0

None

BibTeX

@article{Br_das_1982, title={Valence effective Hamiltonian study of the electronic structure of poly(p-phenylene) and poly(p-phenylene sulfide)}, volume={77}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.443615}, DOI={10.1063/1.443615}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brédas, J. L. and Chance, R. R. and Silbey, R. and Nicolas, G. and Durand, Ph.}, year={1982}, month=jul, pages={371–378} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        19
      ]
    ],
    "date-time": "2024-02-19T19:00:52Z",
    "timestamp": 1708369252747
  },
  "reference-count": 44,
  "publisher": "AIP Publishing",
  "issue": "1",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1982,
        7,
        1
      ]
    ]
  },
  "abstract": "<jats:p>The parametrization of atomic potentials for sulfur is presented in the framework of the valence effective Hamiltonian (VEH) technique for polymers. The VEH method is applied to band structure and density of states calculations on poly(p-phenylene) and poly(p-phenylene sulfide), compounds of interest with regard to the conducting polymers area. The quality of the electronic structure description afforded by the VEH technique is demonstrated via a comparison of experimental XPS spectra for these polymers with spectra predicted theoretically. The ionization potential of poly(p-phenylene sulfide) is predicted to be 0.7 eV higher than poly(p-phenylene) in good agreement with experimental estimates.</jats:p>",
  "DOI": "10.1063/1.443615",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        28
      ]
    ],
    "date-time": "2003-02-28T16:32:45Z",
    "timestamp": 1046449965000
  },
  "page": "371-378",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 143,
  "title": "Valence effective Hamiltonian study of the electronic structure of poly(<i>p</i>-phenylene) and poly(<i>p</i>-phenylene sulfide)",
  "prefix": "10.1063",
  "volume": "77",
  "author": [
    {
      "given": "J. L.",
      "family": "Br\u00e9das",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Corporate Research Center, Allied Corporation, Morristown, New Jersey 07960"
        }
      ]
    },
    {
      "given": "R. R.",
      "family": "Chance",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Corporate Research Center, Allied Corporation, Morristown, New Jersey 07960"
        }
      ]
    },
    {
      "given": "R.",
      "family": "Silbey",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Center for Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"
        }
      ]
    },
    {
      "given": "G.",
      "family": "Nicolas",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Physique Quantique, Universit\u00e9 Paul Sabatier, 31062 Toulouse Cedex, France"
        }
      ]
    },
    {
      "given": "Ph.",
      "family": "Durand",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Physique Quantique, Universit\u00e9 Paul Sabatier, 31062 Toulouse Cedex, France"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020922323092300_r1"
    },
    {
      "key": "2024020922323092300_r2"
    },
    {
      "key": "2024020922323092300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "1506",
      "DOI": "10.1063/1.438420",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r4"
    },
    {
      "key": "2024020922323092300_r4a"
    },
    {
      "key": "2024020922323092300_r5"
    },
    {
      "key": "2024020922323092300_r6",
      "doi-asserted-by": "crossref",
      "first-page": "756",
      "DOI": "10.1021/j150607a006",
      "volume": "85",
      "year": "1981",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020922323092300_r7",
      "doi-asserted-by": "crossref",
      "first-page": "255",
      "DOI": "10.1063/1.441833",
      "volume": "75",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "3673",
      "DOI": "10.1063/1.443405",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r8a",
      "first-page": "231",
      "volume": "15",
      "year": "1981",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020922323092300_r9",
      "doi-asserted-by": "crossref",
      "first-page": "9",
      "DOI": "10.1002/pol.1980.130180103",
      "volume": "18",
      "year": "1980",
      "journal-title": "J. Polym. Sci. Polym. Lett. Ed."
    },
    {
      "key": "2024020922323092300_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1919",
      "DOI": "10.1063/1.442217",
      "volume": "75",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r10a",
      "first-page": "117",
      "volume": "20",
      "year": "1982",
      "journal-title": "J. Polym. Sci. Polym. Phys. Ed."
    },
    {
      "key": "2024020922323092300_r11"
    },
    {
      "key": "2024020922323092300_r11a",
      "doi-asserted-by": "crossref",
      "first-page": "99",
      "DOI": "10.1016/0379-6779(81)90025-4",
      "volume": "4",
      "year": "1981",
      "journal-title": "Synth. Met."
    },
    {
      "key": "2024020922323092300_r12"
    },
    {
      "key": "2024020922323092300_r13",
      "doi-asserted-by": "crossref",
      "first-page": "2020",
      "DOI": "10.1063/1.437630",
      "volume": "70",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r13a",
      "doi-asserted-by": "crossref",
      "first-page": "453",
      "DOI": "10.1063/1.438872",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r14",
      "first-page": "191",
      "volume": "27",
      "year": "1974",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020922323092300_r14a",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1007/BF00963468",
      "volume": "38",
      "year": "1975",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020922323092300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "4871",
      "DOI": "10.1063/1.1840649",
      "volume": "46",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r15a",
      "doi-asserted-by": "crossref",
      "first-page": "2769",
      "DOI": "10.1063/1.1673374",
      "volume": "52",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020922323092300_r16"
    },
    {
      "key": "2024020922323092300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "619",
      "DOI": "10.1063/1.555605",
      "volume": "8",
      "year": "1979",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "2024020922323092300_r18",
      "first-page": "283",
      "volume": "13",
      "year": "1979",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024020922323092300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "23",
      "DOI": "10.1098/rspa.1979.0037",
      "volume": "366",
      "year": "1979",
      "journal-title": "Proc. R. Soc. London Ser. A"
    },
    {
      "key": "2024020922323092300_r20",
      "first-page": "193",
      "volume": "1",
      "year": "1979",
      "journal-title": "Synth. Met."
    },
    {
      "key": "2024020922323092300_r21",
      "first-page": "863",
      "volume": "43",
      "year": "1980",
      "journal-title": "Org. Coat. Plast. Chem."
    },
    {
      "key": "2024020922323092300_r21a"
    },
    {
      "key": "2024020922323092300_r22",
      "doi-asserted-by": "crossref",
      "first-page": "454",
      "DOI": "10.1021/ja00887a019",
      "volume": "85",
      "year": "1963",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020922323092300_r22a",
      "doi-asserted-by": "crossref",
      "first-page": "100",
      "DOI": "10.1021/jo01024a023",
      "volume": "29",
      "year": "1964",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "2024020922323092300_r23",
      "doi-asserted-by": "crossref",
      "first-page": "702",
      "DOI": "10.1107/S0567740876003828",
      "volume": "32",
      "year": "1976",
      "journal-title": "Acta Crystallogr. Sect. B"
    },
    {
      "key": "2024020922323092300_r23a",
      "first-page": "625",
      "volume": "34",
      "year": "1978",
      "journal-title": "Acta Crystallogr. Sect. B"
    },
    {
      "key": "2024020922323092300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "135",
      "DOI": "10.1002/bscb.19750840304",
      "volume": "84",
      "year": "1975",
      "journal-title": "Bull. Soc. Chim. Belg."
    },
    {
      "key": "2024020922323092300_r25"
    },
    {
      "key": "2024020922323092300_r26"
    },
    {
      "key": "2024020922323092300_r27",
      "doi-asserted-by": "crossref",
      "first-page": "349",
      "DOI": "10.1002/qua.560110215",
      "volume": "11",
      "year": "1977",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020922323092300_r28"
    },
    {
      "key": "2024020922323092300_r29",
      "doi-asserted-by": "crossref",
      "first-page": "65",
      "DOI": "10.1016/S0065-3276(08)60314-7",
      "volume": "12",
      "year": "1980",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "2024020922323092300_r30",
      "doi-asserted-by": "crossref",
      "first-page": "343",
      "DOI": "10.1007/BF00551341",
      "volume": "50",
      "year": "1979",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020922323092300_r31",
      "doi-asserted-by": "crossref",
      "first-page": "109",
      "DOI": "10.1016/0301-0104(80)85173-1",
      "volume": "45",
      "year": "1980",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020922323092300_r32"
    },
    {
      "key": "2024020922323092300_r33",
      "doi-asserted-by": "crossref",
      "first-page": "1127",
      "DOI": "10.1016/0014-3057(71)90145-5",
      "volume": "7",
      "year": "1971",
      "journal-title": "Europ. Polym. J."
    },
    {
      "key": "2024020922323092300_r34",
      "doi-asserted-by": "crossref",
      "first-page": "329",
      "DOI": "10.1016/0022-2860(80)80284-5",
      "volume": "68",
      "year": "1980",
      "journal-title": "J. Mol. Struct."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/77/1/371/18937826/371_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/77/1/371/18937826/371_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T00:10:24Z",
    "timestamp": 1707523824000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/77/1/371/389580/Valence-effective-Hamiltonian-study-of-the"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1982,
        7,
        1
      ]
    ]
  },
  "references-count": 44,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          1982,
          7,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.443615",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1982,
        7,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1982,
        7,
        1
      ]
    ]
  }
}