Syntheses 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
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.09.084
Abstract: Abstract Five new dithiophosphonic acids ((p-MeO-C6H4)PS(SH)(OR), HLn, (n = 1–5); R = 3-pentyl-, HL1; R = 1-phenyl-1-propyl-, HL2; R = 4-tert-butyl benzyl-, HL3; R = diphenylmethyl-, HL4; R = 4-tert-butylcyclohexyl-, HL5) were prepared by the reaction of Lawesson reagent with the corresponding alcohols. As the acids were… read more here.
Keywords: pyridine derivatives; crystallography dft; square planar; molecular docking ... See more keywords
A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures, surface character, and host–guest recognition
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra00797e
Abstract: A combined crystallography and DFT study of cucurbit[n]urils (n = 5–8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect… read more here.
Keywords: host guest; combined crystallography; crystallography dft; study ... See more keywords
Crystallography and DFT Studies of Synthesized Tetraketones.
Sign Up to like & getrecommendations! Published in 2022 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2021.7329
Abstract: Two tetraketone derivatives, one previously reported and one novel, were synthesized, whose structures have been confirmed by elemental analyses, NMR, HPLC-MS, and IR spectroscopy. The crystal structures of synthesized tetraketones were determined using X-ray single-crystal… read more here.
Keywords: synthesized tetraketones; dft; spectroscopy; crystallography dft ... See more keywords