Research speed reading in 2021. As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world.. , Product Details of 147118-35-2, 147118-35-2, Name is (R)-Methyl 3-((tert-butyldimethylsilyl)oxy)-5-oxo-6-(triphenylphosphoranylidene)hexanoate, molecular formula is C31H39O4PSi, belongs to thiazines compound. In a document, author is Hni, Brahim, introduce the new discover.
Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of (2Z)-2-(2,4-dichlorobenzylidene)-4-nonyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
The title compound, C24H27Cl2NOS, contains 1,4-benzothiazine and 2,4-dichlorophenylmethylidene units in which the dihydrothiazine ring adopts a screw-boat conformation. In the crystal, intermolecular C-H-Bnz center dot center dot center dot O-Thz (Bnz = benzene and Thz = thiazine) hydrogen bonds form chains of molecules extending along the a-axis direction, which are connected to their inversion-related counterparts by C-H-Bnz center dot center dot center dot Cl-Dchlphy (Dchlphy = 2,4-dichlorophenyl) hydrogen bonds and C-H-Dchlphy center dot center dot center dot pi(ring) interactions. These double chains are further linked by C-H-Dchlphy center dot center dot center dot O-Thz hydrogen bonds, forming stepped layers approximately parallel to (012). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (44.7%), C center dot center dot center dot H/H center dot center dot center dot C (23.7%), Cl center dot center dot center dot H/H center dot center dot center dot Cl (18.9%), O center dot center dot center dot H/H center dot center dot center dot O (5.0%) and S center dot center dot center dot H/H center dot center dot center dot S (4.8%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, C-H-Dchlphy center dot center dot center dot OThz, C-H-Bnz center dot center dot center dot O-Thz and C-H-Bnz center dot center dot center dot Cl-Dchlphy hydrogen-bond energies are 134.3, 71.2 and 34.4 kJ mol(-1), respectively. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The two carbon atoms at the end of the nonyl chain are disordered in a 0.562 (4)/0.438 (4) ratio.
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Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem