Crystalline network form of Gefitinib molecule stabilized by non–covalent interactions: DFT–D calculations

Crystal and molecular structure of [Ni{2-H2NC(=O)C5H4N}2(H2O)2][Ni{2,6-(O2C)2C5H3N}2]·4.67H2O; DFT studies on hydrogen bonding energies in the crystal

“…The results of the QTAIM analysis show the existence of BCPs in the optimized structures of 1-CN and 1-WCN which correspond to all the hydrogen bonds and Á Á Ástacking interactions considered above (Bader, 1990(Bader, , 1985(Bader, , 1991. The low calculated values of ED (0.024800À0.001480 Hartree) and Laplacian positive quantity (0.108600À0.009330 Hartree) indicate the generic noncovalent interactions agree with previous studies (Chahkandi & Rahnamaye Aliabad, 2019;Bohó rquez et al, 2011;Bader, 1990Bader, , 1985Bader, , 1991. The energy data were measured based on prior methodology (Espinosa et al, 1998;Vener et al, 2012) (30.1À2.7 kJ mol À1 ) ( Tables 3 and 4).…”

“…On the other hand, hydrogen bonds characterized as types II and III will result in progressively weaker interactions (Chahkandi et al, 2017;Yunus et al, 2016;Chahkandi & Rahnamaye Aliabad, 2019;Mirzaei et al, 2012;Chahkandi, 2016;Seth et al, 2011). Therefore, different forces affecting particular O-HÁ Á ÁO WCHBs in research papers these structures shape the resulting network as will be discussed.…”

“…Espinosa et al, 1998) E int = 0.429G(r) (Vener et al, 2012) O11 crystalline networks marked 1-CN and 1-WCN. Over the last decade, the energies of these noncovalent interactions have been successfully estimated using precise DFT-D calculations (Chahkandi & Rahnamaye Aliabad, 2019;Chahkandi et al, 2017;Chahkandi, 2016;Yunus et al, 2016;Mirzaei et al, 2012;Seth et al, 2011). The dispersion correction implemented in B3LYP-D for optimization of selected 3D networks has also been described (Jurečka et al, 2007).…”