Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. , Name: (-)-Camphor, 464-48-2, Name is (-)-Camphor, molecular formula is C10H16O, belongs to Triazoles compound. In a document, author is Setifi, Zouaoui, introduce the new discover.
Analysis of supramolecular interactions directing crystal packing of a trans, trans, trans-[diaquabis(4-quinolin-3-yl)-4H-1,2,4-triazole) bis(tricyanomethanide)iron(II)] complex: A combination of XRD, MEP, NBO, QTAIM, and NCI analyses
The synthesis and structural characterization of a hydrated high-spin iron(II) complex [Fe(4-qtrz)(2)(tcm)(2)(H2O)(2)] are reported where 4-qtrz = 4-quinolin-3-yl-4H-1,2,4-triazole and tcm = tricyanomethide. The complex was prepared solvothermally and crystallizes in the triclinic space group P (1) over bar with Z = 1, a = 8.5221(3) angstrom, b = 8.9343(5) angstrom, c = 10.0081(5) angstrom, alpha = 85.147(2)degrees, beta = 77.166(2)degrees, gamma = 83.784(2)degrees. The complex is centrosymmetric, with mutually trans pairs of water molecules, of tcm, and monodentate 4-qtrz coordinated via the triazole unit and a combination of O-H center dot center dot center dot N and C-H center dot center dot center dot N hydrogen bonds, forming a three-dimensional framework structure in which the shortest Fe center dot center dot center dot Fe distance is 8.5221(3) angstrom. An analysis of non-covalent interactions was conducted through reduced density gradient, quantum theory of atoms in molecules and natural bond orbitals. Accordingly, the important contributions of several intra- and inter-molecular hydrogen bonds stabilize the supramolecular structure. The hydrogen bonds occur by electron transfer from the tricyanomethanide nitrogen lone pairs to a* orbitals in the triazole, quinoline and water moieties. Other hydrogen bonds are attributed to pi(CN) -> sigma*, in triazole and quinoline, transfer. Additionally, a set of pi center dot center dot center dot pi* interactions between cyano groups (CN center dot center dot center dot CN), pi(phenyl of quinoline)center dot center dot center dot pi* (CN), and pi [CC of C(CN)(3)] to pi* (phenyl of quinoline) were also observed. (C) 2020 Elsevier B.V. All rights reserved.
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