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1 article for “AM1 calculation”

• Published Subscription 31 May 2019

  Theoretical Study of Substituent Effects on Electronic Properties and Polarizability for (2, 5, 24, 27-Tetrahalogen Pentacene) Molecule

  By Dhia Hamdi Al-Amiedy, Rajaa Khedir Al-Yasari

  Abstract: DFT and semi empirical methods have been carried out studying (2, 5, 24, 27 tetrahalogen pentacen) molecules using the B3LYP functional and the 6-311G (d, p) basis set and AM1 model. Total energy, electronic properties such as; ionization potential, electron affinity, energy gap, dipole moment, polarizability and electronic potential. The calculated ionization potential (6.126 eV) and electron affinity (1.417 eV) of this molecule is in a good agreement with experimental …

  Published in Emerging Trends in Chemical Engineering · Vol. 3, Issue 1, 2016 · pp. 1–8 Read article →