TY - JOUR
T1 - Occupied and unoccupied electronic levels in organic π-conjugated molecules
T2 - Comparison between experiment and theory
AU - Hill, I. G.
AU - Kahn, A.
AU - Cornil, J.
AU - Dos Santos, D. A.
AU - Brédas, J. L.
N1 - Funding Information:
Support of the work by the MRSEC program of the National Science Foundation (DMR-9809483) is gratefully acknowledged. One of the authors (I.H.) acknowledges support from the NRSEC of Canada. The work in Mons is supported by the Belgian Federal Government (Pôle d'Attraction Interuniversitaire en Chimie Supramoléculaire et Catalyse (PAI 4/11)) and the Belgian National Fund for Scientific Research (FNRS). J.C. is an FNRS Research Fellow.
PY - 2000/2/4
Y1 - 2000/2/4
N2 - Occupied and unoccupied densities of states of π-conjugated molecules measured via ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy, respectively, are compared with corresponding densities of states calculated using the semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method. Excellent agreement is obtained for both occupied and unoccupied levels for PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride), α-NPD (N,N′-diphenyl-N,N′-bis(l-naphthyl)-l,l′ biphenyl-4,4″ diamine), and Alq3 (tris(8-hydroxy-quinoline)aluminum). The results provide a full description of the electronic structure of these molecules and demonstrate that semi-empirical techniques can be successfully applied to describe the unoccupied levels of these molecules.
AB - Occupied and unoccupied densities of states of π-conjugated molecules measured via ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy, respectively, are compared with corresponding densities of states calculated using the semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method. Excellent agreement is obtained for both occupied and unoccupied levels for PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride), α-NPD (N,N′-diphenyl-N,N′-bis(l-naphthyl)-l,l′ biphenyl-4,4″ diamine), and Alq3 (tris(8-hydroxy-quinoline)aluminum). The results provide a full description of the electronic structure of these molecules and demonstrate that semi-empirical techniques can be successfully applied to describe the unoccupied levels of these molecules.
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U2 - 10.1016/S0009-2614(99)01384-6
DO - 10.1016/S0009-2614(99)01384-6
M3 - Article
AN - SCOPUS:0001699552
SN - 0009-2614
VL - 317
SP - 444
EP - 450
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-5
ER -