Saglam, Ertugrul Gazi published the artcileSyntheses of and structural studies on some square planar dithiophosphonato Ni(II) complexes, octahedral pyridine derivatives thereof and x-ray crystallography, DFT and molecular docking studies of the latter, Formula: C5H12O, the main research area is crystal mol structure DFT dithiophosphonate nickel preparation DNA docking.
Five new dithiophosphonic acids ((p-MeOC6H4)PS(SH)(OR), HLn, (n = 1-5); R = 3-pentyl-, HL1; R = 1-phenyl-1-propyl-, HL2; R = 4-tert-Bu benzyl-, HL3; R = diphenylmethyl-, HL4; R = 4-tert-butylcyclohexyl-, HL5) were prepared by the reaction of Lawesson reagent with the corresponding alcs. As the acids were viscous liquids and difficult to purify they were converted to their ammonium salts ([NH4Ln]) for purification through crystallization Four coordinated Ni(II) complexes of the dithiophosphonates ([Ni(Ln)2]) were synthesized in MeOH medium and purified. The reaction between these square planar complexes and pyridine was carried out to produce six coordinated pyridine derivatives ([Ni(Ln)2(py)2]). The structures of the fifteen compounds so prepared were elucidated by spectroscopy, elemental anal. methods and magnetic susceptibility measurement. The mol. and crystal structure of [Ni(L2)2(py)2] was determined by x-ray crystallog. DFT calculations were carried out using the B3LYP functional with the LANL2DZ basis set to calculate the optimized geometrical structure and determine the energies, the orientations of the MOs (HOMOs and LUMOs) and the mol. electrostatic potential (MEP) surfaces of the octahedral complex [Ni(L2)2(py)2]. The results for [Ni(L2)2(py)2] revealed that it bonded to the active sites of A-DNA and B-DNA by weak noncovalent interactions, which was also supported by mol. docking studies.
Journal of Molecular Structure published new progress about Binding energy. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Formula: C5H12O.
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