BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS.

William J. Pietro; Donald E. Ellis; Tobin J. Marks; Mark A. Ratner

BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS.

William J. Pietro^*, Donald E. Ellis, Tobin J. Marks, Mark A. Ratner

^*Corresponding author for this work

Research output: Contribution to journal › Conference article › peer-review

35 Scopus citations

Abstract

The first-principles discrete variational method local exchange (DV-X alpha ) technique has been employed to study electronic structure in the conductive polymer building blocks Si(Pc)(OH)//2 and HOSi(Pc)-OSi(Pc)OH (Pc equals phthalocyaninato). For the monomer, a 'four orbital' porphyrin-like pi electron structure is obtained, and excellent agreement between experimental and calculated optical spectral features is observed. The HOMO-HOMO splitting in the cofacial dimer (2t) can be related to the tight-binding conduction bandwidth in the corresponding polymer (4t). Favorable agreement is obtained between the DV-X alpha calculated splitting and that observed in dimer UPS measurements and polymer optical analyses.

Original language	English (US)
Pages (from-to)	273-287
Number of pages	15
Journal	Molecular crystals and liquid crystals
Volume	105
Issue number	1-4
State	Published - Mar 1983
Event	Proc of the Symp on Order in Polym Mater, Pt A - Waltham, MA, USA Duration: Aug 25 1983 → Aug 26 1983

ASJC Scopus subject areas

General Engineering

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@article{2666c54d166d4cb29471520c967d2875,

title = "BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS.",

abstract = "The first-principles discrete variational method local exchange (DV-X alpha ) technique has been employed to study electronic structure in the conductive polymer building blocks Si(Pc)(OH)//2 and HOSi(Pc)-OSi(Pc)OH (Pc equals phthalocyaninato). For the monomer, a 'four orbital' porphyrin-like pi electron structure is obtained, and excellent agreement between experimental and calculated optical spectral features is observed. The HOMO-HOMO splitting in the cofacial dimer (2t) can be related to the tight-binding conduction bandwidth in the corresponding polymer (4t). Favorable agreement is obtained between the DV-X alpha calculated splitting and that observed in dimer UPS measurements and polymer optical analyses.",

author = "Pietro, {William J.} and Ellis, {Donald E.} and Marks, {Tobin J.} and Ratner, {Mark A.}",

year = "1983",

month = mar,

language = "English (US)",

volume = "105",

pages = "273--287",

journal = "Molecular crystals and liquid crystals",

issn = "0026-8941",

publisher = "Taylor and Francis Ltd.",

number = "1-4",

note = "Proc of the Symp on Order in Polym Mater, Pt A ; Conference date: 25-08-1983 Through 26-08-1983",

}

BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS. / Pietro, William J.; Ellis, Donald E.; Marks, Tobin J. et al.
In: Molecular crystals and liquid crystals, Vol. 105, No. 1-4, 03.1983, p. 273-287.

Research output: Contribution to journal › Conference article › peer-review

TY - JOUR

T1 - BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS.

AU - Pietro, William J.

AU - Ellis, Donald E.

AU - Marks, Tobin J.

AU - Ratner, Mark A.

PY - 1983/3

Y1 - 1983/3

N2 - The first-principles discrete variational method local exchange (DV-X alpha ) technique has been employed to study electronic structure in the conductive polymer building blocks Si(Pc)(OH)//2 and HOSi(Pc)-OSi(Pc)OH (Pc equals phthalocyaninato). For the monomer, a 'four orbital' porphyrin-like pi electron structure is obtained, and excellent agreement between experimental and calculated optical spectral features is observed. The HOMO-HOMO splitting in the cofacial dimer (2t) can be related to the tight-binding conduction bandwidth in the corresponding polymer (4t). Favorable agreement is obtained between the DV-X alpha calculated splitting and that observed in dimer UPS measurements and polymer optical analyses.

AB - The first-principles discrete variational method local exchange (DV-X alpha ) technique has been employed to study electronic structure in the conductive polymer building blocks Si(Pc)(OH)//2 and HOSi(Pc)-OSi(Pc)OH (Pc equals phthalocyaninato). For the monomer, a 'four orbital' porphyrin-like pi electron structure is obtained, and excellent agreement between experimental and calculated optical spectral features is observed. The HOMO-HOMO splitting in the cofacial dimer (2t) can be related to the tight-binding conduction bandwidth in the corresponding polymer (4t). Favorable agreement is obtained between the DV-X alpha calculated splitting and that observed in dimer UPS measurements and polymer optical analyses.

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M3 - Conference article

AN - SCOPUS:0020715585

SN - 0026-8941

VL - 105

SP - 273

EP - 287

JO - Molecular crystals and liquid crystals

JF - Molecular crystals and liquid crystals

IS - 1-4

T2 - Proc of the Symp on Order in Polym Mater, Pt A

Y2 - 25 August 1983 through 26 August 1983

ER -

BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS.

Abstract

ASJC Scopus subject areas

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