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Calculation of quantum-chemical parameters of organic semiconductor

Zenon Hotra^1,2, Dmytro Volynyuk¹, Semen Chomyak³, Lesya Voznyak¹, Natalya Kostiv¹

¹Electronic devices Department, Lviv Polytechnic National University, UKRAINE, Lviv, S. Bandery street 12, E-mail: natalyakostiv@yahoo.com

²Rzeszow University of Technology, POLAND

³Technology of Biological Active Substances, Pharmacy and Biotechnology Department, Lviv Polytechnic National University, UKRAINE, Lviv, S. Bandery street 12, E-mail: semkhom@ukr.net

Values of HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies are important parameters for organic materials. In this work quantum-chemical investigation of the 2,6-di-tert.-butyl-4-(2,5-diphenyl-3,4-dihydro-2H-pyrazol-3-yl)-phenol (HPhP) molecule by means of software support HyperChem 8.0 was carried out. HPhP are widely used as hole transport and emitting layer in organic light-emitting diodes (OLEDs). The electronic structure of the molecule HPhP was optimized and the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the molecule was calculated.

Geometrical optimization of molecule was carried out by means of molecular mechanics method.

Molecule HPhP is non planar, benzene substituents in the 1 and 3 positions lie in the plane of pyrazoline ring, and phenyl group lies angularly 112º relative to pyrazoline ring. According to the obtained model HOMO level localized on benzene substituent in the 1 and partly in the 3 positions of pyrazoline ring. LUMO localized on substituent in the 3 position and partly in pyrazoline ring.

Such HOMO-LUMO transition are typical for pyrazoline derivative molecules, which are used as hole-transport layer in OLED. Substituent in the 5 position do not participate in HOMO-LUMO transition.

Insertion of sterically hindered phenol in the 5 position of pyrazoline ring do not influence on electonic configuration of molecule. So such configuration is typical for all pyrazolines. Values of HOMO and LUMO energies ware calculated and are 8.27 еВ and 0.42 еВ, respectively, which are necessary to determine the band gap (Eg = 7.85 eV).

Розрахунок квантово-хімічних параметрів органічного напівпровідника

Зенон Готра^1,2, Дмитро Волинюк¹, Семен Хом'як³, Леся Возняк¹, Наталя Костів¹

1Кафедра електронних приладів, Національний університет “Львівська політехніка”, україна, м.Львів, вул.С.Бандери, 12, e-mail: natalyakostiv@yahoo.Com