Chemistry is a science major with cience and engineering. The main research directions are chemical synthesis, new energy materials, nano-ceramics, nano-hybrid composite materials, preparation and modification of special coatings. , SDS of cas: 36556-06-6, 36556-06-6, Name is 5,6,7,8-Tetrahydroisoquinoline, molecular formula is C9H11N, belongs to quinoxaline compound. In a document, author is Murugesan, Arul, introduce the new discover.
Synthesis, spectroscopic, DFT, HSA binding and docking studies of new 1,5-bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3yl)pentane-1,5-dione
1,5-Bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)pentane-1,5-dione was synthesised and characterised using single-crystal X-ray Crystallography, FT-IR, H-1-NMR, C-13-NMR and UV-Visible spectroscopy. DFT calculations were performed at the B3LYP/6-311++G (d.p) level of theory in the gas phase. Frontier Molecular Orbitals (FMO) yielded HOMO-LUMO energy as: E-HOMO = -6.015 eV, E-LUMO = 2.525 eV and energy gap, similar to E-gap = 3.490 eV. Fukui Function Analysis (FFA) indicated the reactive sites for electrophilic, and nucleophilic attack. The molecule’s electrophilic addition site is 4-N in the piperazine group with a value of 0.020. The site for nucleophilic attack is both 13-C and 15-C in the quinoline group with values of 0.02 and 0.031 respectively. The biological activity was elucidated by molecular docking studies that gave a similar to G value for HSA binding of -26.44 kJ mol(-1) which is approximately similar to the experimental value obtained from emission spectral data of -32.15 kJ mol(-1). (C) 2020 Elsevier B.V. All rights reserved.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 36556-06-6. SDS of cas: 36556-06-6.
Reference:
Quinoline – Wikipedia,
,Quinoline | C9H7N – PubChem