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Theoretical study of crystalline network and optoelectronic properties of erlotinib hydrochloride molecule: non-covalent interactions consideration

H. A. Rahnamaye Aliabad and M. Chahkandi

Hakim Sabzevari University, Sabzevar, Iran



Abstract: In this work, for the first time, we have investigated the structural and optoelectronic properties of Erlotinib hydrochloride (C22H24N3O4+·Cl) (1) anticancer drug using DFT calculations by the full-potential (linearized) augmented plane wave (FP(L)APW) calculations and hybrid density functional B3LYP. The monomeric ion of 1 participates in some 2-D fragments through different non-covalent interactions, including H-bonds (HBs) and π-stacking. Dispersion-corrected density functional theory calculations (DFT-D) have been used for obtaining the corrected values of the calculated binding energy of non-covalent interactions of the respective network of 1. Delocalization indices are the criterions for bond polarity by measuring the share of electron pair between two atoms. The results show that involved HBs can be classified from moderate to strong. The results show that HBs, especially non-covalent C–H···O interactions, govern the network formation along the a and c axes. Density of state results by the FP(L)APW show that this complex has a wide band gap (2.28 eV). The top of the valence band is originating mainly from Cl-, N- and O-p states and the bottom of the conduction band is composed of C- and N-p states. These states play a key role in optical transitions of C22H24N3O4+·Cl anticancer drug. Optical results show that this molecule is birefringent.

Keywords: DFT ; Structural and optoelectronic properties ; Erlotinib hydrochloride ; Birefringent 

Full paper is available at

DOI: 10.1007/s11696-018-0607-3


Chemical Papers 73 (3) 737–746 (2019)

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