The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing quantitative kinetic, and theoretical assessments of solvent structures and their interactions with reaction intermediates and transition states. 608141-42-0, Name is (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine, molecular formula is C12H19NO4S, belongs to phthalazine compound. In a document, author is Soliman, Saied M., introduce the new discover, COA of Formula: https://www.ambeed.com/products/608141-42-0.html.
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