This contains oxygen and three double bonds with seven-membered ring structure. Oxepin is a heterocycle derivative that is acted as tricyclic antidepressant. It has two benzene rings that are attached with oxepinopyrrole ring with electrophilic functional groups (C–O, N–C and C–Cl).
(3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzooxepinopyrrol (5TDOP) is a dibenzoxepine derivative compound. To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor. The Non-Linear Optics (NLO) for non-linear optical effects and the Natural Bond Orbital (NBO) for charge delocalization were studied. The electrophilic and nucleophilic regions have been shown by Fukui functions. Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) have been depicted to know the chemically active regions. The electronic properties of the title compound have been explained by UV-Vis and HOMO-LUMO analyses that describe the charge transfer between the atoms of the molecule. The geometrical parameters, PED (Potential Energy Distribution) assignments have also been reported. Further, the structure is characterized spectroscopically by FT-IR and FT-Raman techniques to know the functional group and chemically active atoms. The minimum energy conformer has been found by PES (Potential Energy Surface) and then the structure is optimized. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzooxepinopyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. Har ila yau, sigar Linux ta kammala.The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs.
GAUSSIAN 09W E01 WINDOWS
Windows da GaussView an yi musu rijista a jere. Gaussian don jagorar Kimiyyar lissafi jagorar Shigarwa
GAUSSIAN 09W E01 SOFTWARE
Fasali da bayani dalla-dalla na Gaussian don software na kimiyyar lissafi: Tsarin Windows na Gaussian na iya aiki azaman mai sarrafawa ɗaya ko mai sarrafawa da yawa. Hakanan ana samun nau'ikan 32-bit na CPU guda ɗaya don masu bincike azaman sigar haske tare da haɓakar IM, kamar 09IM.
GAUSSIAN 09W E01 PC
Gaussian yana da dama da yawa a cikin samfurin tsarin lantarki, sigar Windows ɗin wannan software tana da ƙari w (kamar 09w), haka nan kuma na Mac PCs dangane da software na pc mai iko zasu sami ƙarin m. Farfesa ne ya kirkiro shirin John Pople da tawagarsa ta bincike a Jami'ar Mellon.įarfesa Pople da ɗalibansa sun yi amfani da ƙarfin wannan software don yin kyakkyawan bincike game da ilimin kimiyyar kimiyyar jimla da sauran fannoni waɗanda ke nuna aikace-aikacen wannan samfurin. An fito da sigar farko ta wannan shirin a cikin 1970, amma bayan lokaci ya zama ɗayan shahararrun shirye-shirye a fagen ilimin kimiyyar lissafi. Gaussian software ce don masu ilimin kimiya na lissafi.
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