Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 608141-42-0, Name is (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine, molecular formula is C12H19NO4S. In an article, author is Soliman, Saied M.,once mentioned of 608141-42-0, Computed Properties of C12H19NO4S.
Low temperature X-ray structure analyses combined with NBO studies of a new heteroleptic octa-coordinated Holmium(III) complex with N,N,N-tridentate hydrazono-phthalazine-type ligand
The new heteroleptic [HoL(H2O)(5)]Br-3 complex, L is hydrazono-phthalazine ligand, is synthesized and its molecular structure aspects were analyzed using single crystal X-ray structure (SCXRD), Hirshfeld (HF) analysis, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) method. The SCXRD showed that the Ho is octa-coordinated with one N,N,N-tridentate ligand L and five water molecules. The HF analysis is used to analyze the molecular packing in the [HoL(H2O)(5)]Br(3)crystal structure. The complex cations are connected via strong O-H center dot center dot center dot Br and N-H center dot center dot center dot Br H-bonding interactions which have greater importance than the C-H center dot center dot center dot Br contacts. Also, all the Ho-N and Ho-O bonds have the characteristics of closed shell interactions using QTAIM. The natural orbitals included in these interactions were analyzed using NBO method. The alpha LP*(8)Ho and beta LP*(4)Ho which have mainly s-orbital characters are the most important anti-bonding natural orbitals included in all Ho-N and Ho-O bonds. The rest of the Ho anti-bonding orbitals which have either p or d-orbital characters shared partially in the Ho-ligands interactions. Natural charges analysis revealed the presence of significant amount of electron density (0.9225-0.9300 e) transferred from the ligands to Ho (2.0700-2.0775 e). Spherical spin density with similar to 4.0 e is predicted over the Ho atom. (C) 2017 Elsevier B.V. All rights reserved.
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Reference:
Phthalazine – Wikipedia,
,Phthalazine | C8H6N2 – PubChem