Effect of substituents on crystal packing of functionalized 4,4′-bis(benzylideneamino)diphenyl ether(s) and their reduced benzyl forms: Synthesis, characterization, optical and thermal properties

Derivatives of Dapsone (dap): Synthesis and Study on In Vitro Anticancer Activity and DNA Laddering Against Hep G2 and C6 Human Cancer Cell Lines

“…In the IR spectra of L 1 ‐L 3 , a broad or multiple nature of ν(NH) vibration bands appeared which suggests the possibility of involvement of amide/amine functionalities in the intermolecular hydrogen bonding in the solid state. The appearance of a strong IR band in the region of 840–836 cm –1 due to the aromatic ν(C−H) out‐of plane bending vibrations confirms the presence of para ‐disubstituted benzene rings in these dap derivatives.…”

“…The DFT calculations have been widely used in recent years due to its ability to provide reasonably good results even for huge molecular structures. The DFT calculations have been successfully used by us recently to reproduce the geometries obtained by X‐ray diffraction analysis. Thus, for a better understanding of the spectroscopic results, we accomplished full geometry optimizations of diamine precursor L 1 , its dithiocarbamate salt L 1 ‐dtc and its transition metal dithiocarbamate complexes 1 a‐1 c (Figure ) using density functional theory (DFT) at B3LYP/6‐31G (d, p) and B3LYP/LanL2DZ basis sets, respectively.…”

Improving Cytotoxicity by Changing a Linker from Diphenylether to Diphenylmethane and now to Phenylene in Binuclear Dithiocarbamate Complexes: Synthesis and Cytotoxicity Study

“…The selected bond distance (Å) and bond angle (°) for L’ are: C(1)‐Cl(1) 1.772(7), Cl(2)‐C(10) 1.749(6), C(9)‐N(2) 1.332(6), C(9)‐O(2) 1.223(6), C(7)‐N(2) 1.413(7), C(9)‐C(10) 1.527(7), C(2)‐N(1) 1.337(8), C(3)‐N(1) 1.417(6), C(1)‐C(2) 1.519(8), C(2)‐O(1) 1.191(7) and Cl(1)‐C(1)‐C(2) 109.9(5), C(1)‐C(2)‐N(1) 113.6(5), C(2)‐N(1)‐C(3) 125.8(4), C(1)‐C(2)‐O(1) 122.6(6), N(1)‐C(3)‐C(8) 117.1(4), Cl(2)‐C(10)‐C(9) 113.0(4), C(10)‐C(9)‐N(2) 112.5(4), C(9)‐N(2)‐C(7) 127.4(4), C(10)‐C(9)‐O(2) 121.9(5), N(2)‐C(7)‐C(8) 123.1(4), respectively. The structural parameters are found to be in the normal range and require no further comments. Interestingly, molecules of L’ showed propensity of formation of an unusual C−Cl…π intermolecular donor‐acceptor interactions (Figure S61) along with other C−H…Cl, C−H…O and N−H…O donor‐acceptor interactions.…”

“…The structural parameters viz bond lengths and bond angles obtained theoretically were suitably compared with the X‐ray data of closely related compounds (Table ) and found in good agreement. In recent times, our group has been successfully used DFT calculations to reproduce the geometries obtained by X‐ray diffraction analysis. The trans annular M⋅⋅⋅M distances of 32 membered macrocycles 1 a ‐ 1 c fall in the expected range when compared with the similar distances calculated for analogues systems …”

Bis{4-[(2-hydroxy-5-methoxy-3-nitrobenzylidene)amino]phenyl} ether

“…(I) 4-methoxy-2-nitrophenol 66.0 (2) 4.9 (2), 4.9 (2) À177.7 (4), À177.7 (4) DICKUW (Chu & Huang, 2007) 2,4-di-tert-butylphenol 73.8 4.8, 35.5 178.2, 177.2 DICLAD (Chu & Huang, 2007) 2-(tert-butyl)-4-methylphenol 73.8 47.9, 46.3 175.2, À179.9 GIFCEG (Arafath et al, 2018) 2-methylphenol 59.5 36.0, 31.5 178.3, 179.0 HUDJEW (Lee & Lee, 2009) 4-nitrophenyl 75.7 53.0, 18.0 À174.0, 179.2 NATWEM (Khalaji et al, 2012) 2,3,4-trimethoxyphenyl 84.8 57.6, 73.1 À179.2, À175.7 PEHGOA (Kadu et al, 2013) phenyl 59.8 8.8, 6.0 À179.9, 179.8 PEHHAN (Kadu et al, 2013) 4-methoxyphenyl 60.1 5.3, 5.3 À179.3, À179.3 RIZFEM (Xu et al, 2008) 2-methoxyphenol 69.2 24.3, 24.3 À180.0, À180.0 TOWSOP (Kaabi et al, 2015) 3-(diethylamino)phenol 65.7 41.4, 30.6 À173.1, À176.5 UNUFEP (Shahverdizadeh & Tiekink, 2011) phenol 54.6 51.6, 51.6 173.5, 173.4 WEFLUQ (Krishna et al, 2012) naphthalen-2-ol 75.1/70.1 7.7, 9.9/6.1, 19.4 176.5, 177.6/-179.3, À172.9 WIGPOT (Haffar et al, 2013) naphthalen-2-ol 74.6/69.9 7.7. 9.9/19.6, 5.8 177.2, 176.3/ À172.9, À178.6…”