Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures

P.O. Astrand; KL Bak; SPA Sauer

Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures

P.O. Astrand, KL Bak, SPA Sauer

Universitetsbestyrelsen

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

Abstract

The two lowest singlet excitation energies of 26 2-imidazolyl-2-thiazolylazo compounds have been investigated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Various combinations of 4- and 5-substituents at both the imidazole and thiazole units have been studied for obtaining pi --> pi* excitation energies corresponding to an absorption maximum in the red or infrared regions. In many cases, pi --> pi excitation energies below 2 eV (corresponding to wavelengths longer than 600 run) are found for molecules that possibly may be synthesized. For the molecules included in this study, the longest wavelength was calculated to be 1049 nm. (C) 2001 Elsevier Science B.V. All rights reserved.

Originalsprog	Engelsk
Tidsskrift	Chemical Physics Letters
Vol/bind	343
Nummer	1-2
Sider (fra-til)	171-177
Antal sider	7
ISSN	0009-2614
Status	Udgivet - 27 jul. 2001

Citationsformater

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title = "Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures",

abstract = "The two lowest singlet excitation energies of 26 2-imidazolyl-2-thiazolylazo compounds have been investigated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Various combinations of 4- and 5-substituents at both the imidazole and thiazole units have been studied for obtaining pi --> pi* excitation energies corresponding to an absorption maximum in the red or infrared regions. In many cases, pi --> pi excitation energies below 2 eV (corresponding to wavelengths longer than 600 run) are found for molecules that possibly may be synthesized. For the molecules included in this study, the longest wavelength was calculated to be 1049 nm. (C) 2001 Elsevier Science B.V. All rights reserved.",

keywords = "MOLECULAR WAVE-FUNCTIONS, ANO BASIS-SETS, ELECTRONIC-SPECTRUM, DATA-STORAGE, EXCITATION-SPECTRA, ROW ATOMS, DYES, APPROXIMATION, AZOBENZENE, NAPHTHALENE",

author = "P.O. Astrand and KL Bak and SPA Sauer",

year = "2001",

month = jul,

day = "27",

language = "English",

volume = "343",

pages = "171--177",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier BV",

number = "1-2",

}

Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures. / Astrand, P.O.; Bak, KL; Sauer, SPA.
I: Chemical Physics Letters, Bind 343, Nr. 1-2, 27.07.2001, s. 171-177.

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

TY - JOUR

T1 - Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures

AU - Astrand, P.O.

AU - Bak, KL

AU - Sauer, SPA

PY - 2001/7/27

Y1 - 2001/7/27

N2 - The two lowest singlet excitation energies of 26 2-imidazolyl-2-thiazolylazo compounds have been investigated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Various combinations of 4- and 5-substituents at both the imidazole and thiazole units have been studied for obtaining pi --> pi* excitation energies corresponding to an absorption maximum in the red or infrared regions. In many cases, pi --> pi excitation energies below 2 eV (corresponding to wavelengths longer than 600 run) are found for molecules that possibly may be synthesized. For the molecules included in this study, the longest wavelength was calculated to be 1049 nm. (C) 2001 Elsevier Science B.V. All rights reserved.

AB - The two lowest singlet excitation energies of 26 2-imidazolyl-2-thiazolylazo compounds have been investigated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Various combinations of 4- and 5-substituents at both the imidazole and thiazole units have been studied for obtaining pi --> pi* excitation energies corresponding to an absorption maximum in the red or infrared regions. In many cases, pi --> pi excitation energies below 2 eV (corresponding to wavelengths longer than 600 run) are found for molecules that possibly may be synthesized. For the molecules included in this study, the longest wavelength was calculated to be 1049 nm. (C) 2001 Elsevier Science B.V. All rights reserved.

KW - MOLECULAR WAVE-FUNCTIONS

KW - ANO BASIS-SETS

KW - ELECTRONIC-SPECTRUM

KW - DATA-STORAGE

KW - EXCITATION-SPECTRA

KW - ROW ATOMS

KW - DYES

KW - APPROXIMATION

KW - AZOBENZENE

KW - NAPHTHALENE

M3 - Journal article

SN - 0009-2614

VL - 343

SP - 171

EP - 177

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures

Abstract

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