Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

P.O. Astrand; P. Sommer-Larsen; S Hvilsted; P.S. Ramanujam; Keld L. Bak; Stephan P. A. Sauer

Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

P.O. Astrand, P. Sommer-Larsen, S Hvilsted, P.S. Ramanujam, Keld L. Bak, Stephan P. A. Sauer

Universitetsbestyrelsen

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

Abstract

The two lowest singlet excitation energies of 18 azo dyes have been studied by ab initio quantum-chemical methods within the second-order polarization propagator approximation (SOPPA). Various combinations of five-membered rings (furan, thiophene, pyrrole, oxazole, thiazole, and imidazole) have been investigated as diazo components for a potential use in optical das storage materials. It is found that the diazo compounds with two heterocyclic five-membered rings have pi --> pi* excitation energies corresponding to laser wavelengths in the region 450-500 nm whereas one five-membered ring and a phenyl group as diazo components results in wavelengths in the region 400-335 nm. (C) 2000 Published by Elsevier Science B.V.

Originalsprog	Engelsk
Tidsskrift	Chemical Physics Letters
Vol/bind	325
Nummer	1-3
Sider (fra-til)	115-119
Antal sider	5
ISSN	0009-2614
Status	Udgivet - 21 jul. 2000

Citationsformater

@article{7c9881992ebb4e0b85c8e43515fd9ec1,

title = "Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies",

abstract = "The two lowest singlet excitation energies of 18 azo dyes have been studied by ab initio quantum-chemical methods within the second-order polarization propagator approximation (SOPPA). Various combinations of five-membered rings (furan, thiophene, pyrrole, oxazole, thiazole, and imidazole) have been investigated as diazo components for a potential use in optical das storage materials. It is found that the diazo compounds with two heterocyclic five-membered rings have pi --> pi* excitation energies corresponding to laser wavelengths in the region 450-500 nm whereas one five-membered ring and a phenyl group as diazo components results in wavelengths in the region 400-335 nm. (C) 2000 Published by Elsevier Science B.V.",

keywords = "MOLECULAR WAVE-FUNCTIONS, COUPLED-CLUSTER SINGLES, ANO BASIS-SETS, ABSORPTION-SPECTRA, ROW ATOMS, AZO DYES, APPROXIMATION, POLYMERS, IMPLEMENTATION, MODEL",

author = "P.O. Astrand and P. Sommer-Larsen and S Hvilsted and P.S. Ramanujam and Bak, {Keld L.} and Sauer, {Stephan P. A.}",

year = "2000",

month = jul,

day = "21",

language = "English",

volume = "325",

pages = "115--119",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier BV",

number = "1-3",

}

Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies. / Astrand, P.O.; Sommer-Larsen, P.; Hvilsted, S et al.
I: Chemical Physics Letters, Bind 325, Nr. 1-3, 21.07.2000, s. 115-119.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Five-membered rings as diazo components in optical data storage devices

T2 - an ab initio investigation of the lowest singlet excitation energies

AU - Astrand, P.O.

AU - Sommer-Larsen, P.

AU - Hvilsted, S

AU - Ramanujam, P.S.

AU - Bak, Keld L.

AU - Sauer, Stephan P. A.

PY - 2000/7/21

Y1 - 2000/7/21

N2 - The two lowest singlet excitation energies of 18 azo dyes have been studied by ab initio quantum-chemical methods within the second-order polarization propagator approximation (SOPPA). Various combinations of five-membered rings (furan, thiophene, pyrrole, oxazole, thiazole, and imidazole) have been investigated as diazo components for a potential use in optical das storage materials. It is found that the diazo compounds with two heterocyclic five-membered rings have pi --> pi* excitation energies corresponding to laser wavelengths in the region 450-500 nm whereas one five-membered ring and a phenyl group as diazo components results in wavelengths in the region 400-335 nm. (C) 2000 Published by Elsevier Science B.V.

AB - The two lowest singlet excitation energies of 18 azo dyes have been studied by ab initio quantum-chemical methods within the second-order polarization propagator approximation (SOPPA). Various combinations of five-membered rings (furan, thiophene, pyrrole, oxazole, thiazole, and imidazole) have been investigated as diazo components for a potential use in optical das storage materials. It is found that the diazo compounds with two heterocyclic five-membered rings have pi --> pi* excitation energies corresponding to laser wavelengths in the region 450-500 nm whereas one five-membered ring and a phenyl group as diazo components results in wavelengths in the region 400-335 nm. (C) 2000 Published by Elsevier Science B.V.

KW - MOLECULAR WAVE-FUNCTIONS

KW - COUPLED-CLUSTER SINGLES

KW - ANO BASIS-SETS

KW - ABSORPTION-SPECTRA

KW - ROW ATOMS

KW - AZO DYES

KW - APPROXIMATION

KW - POLYMERS

KW - IMPLEMENTATION

KW - MODEL

M3 - Journal article

SN - 0009-2614

VL - 325

SP - 115

EP - 119

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

Abstract

Fingeraftryk

Citationsformater