02687nas a2200361 4500008004100000022001400041245021300055210006900268260000800337300001400345490000700359520141200366653002201778653002601800653003401826653001101860653001301871653001501884653001401899653002301913653002401936653002501960653003301985653002502018653001802043653002502061653001302086100002302099700002002122700002302142700002802165856013202193 2017 eng d a0887-624X00aPartially bio-based poly(amide imide)s by polycondensation of aromatic diacylhydrazides based on lignin-derived phenolic acids and aromatic dianhydrides: synthesis, characterization, and computational studies0 aPartially biobased polyamide imides by polycondensation of aroma cNOV a3636-36450 v553 a

Two new bio-based diacylhydrazide monomers, namely, 4,4-(propane-1,3-diylbis(oxy))bis(3-methoxybenzohydrazide) and 4,4-(propane-1,3-diylbis(oxy))bis(3,5-dimethoxybenzohydrazide) were synthesized starting from lignin-derived phenolic acids, namely, vanillic acid and syringic acid. A series of poly(amide imide)s was synthesized by polycondensation of these diacylhydrazide monomers with commercially available aromatic dianhydrides. Poly(amide imide)s showed inherent viscosity in the range 0.44-0.56 dLg(-1) and exhibited good solubility in organic solvents. Poly(amide imide)s could be cast into transparent, flexible, and tough films from their N,N-dimethylacetamide solutions. Poly(amide imide)s showed 10% weight loss in the temperature range 340-364 degrees C indicating their good thermal stability. Glass transition temperature (T-g) of poly(amide imides)s were measured by DSC and DMA which were in the range 201-223 degrees C and 214-248 degrees C, respectively. The T-g values of poly(amide imide)s were dependent on the number methoxy substituents on aromatic rings of diacylhydrazide monomers. Molecular dynamics simulation studies revealed that chain rigidity is the dominant factor for observed trends in T-g. (c) 2017 Wiley Periodicals, Inc.

10aBiobased Polymers10aComputational studies10aGlass-transaction temperature10alignin10aMonomers10aPlant oils10aPolyimide10aReneable resources10aRenewable resources10aStep-growth polymers10astructure-property relations10aSustanaible Polymers10aThermal night10aThermosetting resins10aVanillin1 aKuhire, Sachin, S.1 aSharma, Pragati1 aChakrabarty, Suman1 aWadgaonkar, Prakash, P. uhttps://library.ncl.res.in/content/partially-bio-based-polyamide-imides-polycondensation-aromatic-diacylhydrazides-based-lignin03410nas a2200325 4500008004100000022001400041245017000055210006900225260000800294300001100302490000900313520226000322653002602582653002302608653001602631653002602647100003102673700002502704700002502729700002102754700002902775700001602804700002302820700001702843700002202860700002202882700002202904700002802926856013002954 2023 eng d a0022-286000aSynthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine0 aSynthesis characterization crystal structure in silico and compu cOCT a1359280 v12893 a

Schiff base, 4-(((1E,2Z)-2-chloro-3-phenylallylidene)amino)-1,5-dimethyl-2-phenyl-1,2 -dihydro-3H-pyrazol-3-one (1) was synthesized by condensation reaction of 4-aminoantipyrine and & alpha;-chlorocinnamaldehyde. The compound was characterized using Fourier-transform infrared spectroscopy (FT-IR), ultraviolet (UV)-visible spectroscopy, proton and carbon nuclear magnetic resonance spectroscopy (1H/13C NMR) and single-crystal X-ray diffraction analysis (SC-XRD). Density functional theory (DFT) was used to compute molecular parameters and also compared them with experimental data. The X-ray diffraction data revealed that the compound crys-tallizes as a monoclinic crystal system with a space group of C2/c and Z = 8, and is stabilized by C12-H12MIDLINE HORIZONTAL ELLIPSISO1, and C8-H8AMIDLINE HORIZONTAL ELLIPSISO1 intramolecular hydrogen bonds. The presence of a distinctive azomethine C = N bond length N3-C12 of 1.283(3) & ANGS;, and 1640 cm-1 stretching vibration in the FT-IR spectrum are evidence of the formation of a Schiff base. The computational result indicates that the ionization energy (IE), and electron affinity (EA) values for the molecule are 4.025 and 2.110 eV, respectively. The positive value of EA suggests that the addition of an electron to the molecule would be an exothermic process. The evaluated energy is relatively low and is an expression of the ease of electron transfer from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). Hirsfeld surface map over dnorm and curvedness surface indicated the presence of 7C-7C stacking while the shape factor index suggests donor and acceptor intermolecular C-H-7C. Analysis of Hirsfeld surfaces concerning the fingerprint indicated a minimal contribution from the de -di pair and reveals H–H as a major contribution to the Hirsfeld surface. However, the molecular packing did not confirm H–H as a significant contributor the packing. Docking calculations on the compound showed average theoretical binding energies toward aromatase (-5.99 & PLUSMN; 0.34 kcal/mol) and fibroblast growth factor receptor (FGFR) (-17.57 & PLUSMN; 6.85 kcal/mol), indicating binding interactions with both protein targets.

10aComputational studies10amolecular modeling10aSchiff base10aX-ray crystallography1 aAdimudo, Hillary, Chijioke1 aAgu, Chidike, Justus1 aOkenyeka, Obinna, U.1 aEddy, Nnabuk, O.1 aDim, Ebubechukwu, Nnamdi1 aDege, Necmi1 aBonardd, Sebastian1 aVanka, Kumar1 aIbezim, Akachukwu1 aIdika, Digbo, Iku1 aDiaz, David, Diaz1 aObasi, Nnamdi, Lawrence uhttps://library.ncl.res.in/content/synthesis-characterization-crystal-structure-silico-and-computational-studies-novel-schiff