Synthesis, crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbothioamide

Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N′-(2-bromobenzylidene)-4-methylbenzohydrazide

“…The O1 C8 bond length [1.225 (6) and 1.219 Å for XRD and B3LYP, respectively] indicates single-bond character. The N1-N2 bond length [1.379 (5) Å for XRD and 1.364 Å for B3LYP] is in good agreement with other experimental values (Sivajeyanthi et al, 2017). The C-N bond lengths range from a typical single bond [C8-N1 = 1.351 (6) Å ] to a double bond [C9 N2 = 1.270 (6) Å (Sivajeyanthi et al, 2017;Arunagiri et al, 2018a,b).…”

Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate

“…The C7 N3 bond length of 1.274 (2) Å is consistent with a double-bond character. The C6-N2 and N2-N3 bond lengths of 1.343 (2) and 1.3866 (16) Å , respectively, are comparable to those observed in related compounds (Sivajeyanthi et al, 2017;Balasubramani et al, 2018). The O1/ C6/N2/N3/C7 core is almost planar (r.m.s.…”

“…If the HOMO-LUMO energy gap is small, then the molecule is highly polarizable and has high chemical reactivity. The energy levels for the title compound were computed by DFT-B3LYP/6-311G++(d,p) method (Sivajeyanthi et al, 2017). The energy levels, energy gaps, chemical hardness, chemical potential, electronegativity and electrophilicity index are given in Table 2.…”

Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide

“…If the energy gap is small then the molecule is highly polarizable and has high chemical reactivity. The energy levels of the title compound were computed using the DFT-B3LYP/6-311G++(d,p) method (Sivajeyanthi et al, 2017). The energy gap between HOMO-LUMO orbitals, which determines the chemical stability, chemical hardness, chemical potential, electronegativity and the electrophilicity index are shown in Fig.…”