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In this study, we examine the effects of solvent media on the structural and optical behaviors of two isomers of thiazine derivatives: rac-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H 1,3 thiazin-4-one and (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4 one. The solvent effects were modeled using the polarizable continuum model through density functional theory. Electrical parameters for rac-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H 1,3-thiazin-4-one and (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4 one were determined using the density functional theory at the CAM-B3LYP/6-311+G(d) level. We studied the influence of isomer structures in various solvent media on the Hyper-Rayleigh-Scattering first hyperpolarizability, considering both static and dynamic scenarios. This research particularly emphasizes the implications of relocating the NO2 group from the meta-position (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one to the para-position rac-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one on molecular geometries, linear and nonlinear optical parameters, and gap energies across different solvent media. Bond dissociation energy calculations for hydrogen atoms and all other single acyclic bonds were performed for both derivatives to assess degradation and autoxidation properties. Additional insights from non-bonding orbitals, molecular electrostatic surface potential, Fukui calculations, electron localization function, and localized orbital locator are detailed. study rac24nitrophenyl3phenyl2,3,5,6tetrahydro4H rac24nitrophenyl3phenyl2356tetrahydro4H racnitrophenylphenyltetrahydroH rac 2 4 nitrophenyl 3 phenyl 2,3,5,6 tetrahydro 4H 5 6 H 13 1 1, thiazin4one thiazinone thiazin 2S23nitrophenyl3phenyl2,3,5,6tetrahydro4H1,3thiazin4 2S23nitrophenyl3phenyl2356tetrahydro4H13thiazin4 SnitrophenylphenyltetrahydroHthiazin 2S S (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin- 1,3thiazin4one 13thiazin4one CAMB3LYP/6311+Gd CAMB3LYP6311Gd CAMBLYPGd CAM B3LYP/6 311+G d B3LYP 311 G B LYP CAM-B3LYP/6-311+G(d level HyperRayleighScattering Hyper Rayleigh Scattering hyperpolarizability scenarios NO metaposition meta position 2S23nitrophenyl3phenyl2,3,5,6tetrahydro4H1,3thiazin4one 2S23nitrophenyl3phenyl2356tetrahydro4H13thiazin4one SnitrophenylphenyltetrahydroHthiazinone paraposition para rac24nitrophenyl3phenyl2,3,5,6tetrahydro4H1,3thiazin4one rac24nitrophenyl3phenyl2356tetrahydro4H13thiazin4one racnitrophenylphenyltetrahydroHthiazinone geometries properties nonbonding non bonding orbitals potential function detailed rac24nitrophenyl3phenyl2 6tetrahydro4H 2356 2,3,5, 2S23nitrophenyl3phenyl2 6tetrahydro4H1 3thiazin4 2S23nitrophenyl3phenyl2,3,5,6tetrahydro4H1,3thiazin 2S23nitrophenyl3phenyl2356tetrahydro4H13thiazin (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin 3thiazin4one CAMB3LYP 6311 Gd CAMB B3LYP6 BLYP B3LYP/ 311G 31 racnitrophenylphenyl rac24nitrophenyl3phenyl tetrahydroH 235 2,3,5 Snitrophenylphenyl 2S23nitrophenyl3phenyl 3thiazin CAMBLYP 631 23 2,3, 63 2,3 2,