Advanced Molecular Modeling Techniques for Structural Analysis
Discover the world of Hyperchem with advanced techniques for creating 3D structures, selecting atoms, changing compound views, and analyzing properties like charge density and molecular orbitals. Explore methods for energy calculations and interactions with molecules in the air using semiempirical approaches. Visualize molecular properties and optimize geometries for a deeper understanding of chemical structures.
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Presentation Transcript
Menggambar struktur Membuat struktur 3D Klik kiri di ikatan C-C jika ingin membuat ikatan rangkap
Memilih atom atau molekul Item yang dipilih, berwarna hijau
Menyimpan file log (manual) running
Pemilihan Metode Perhitungan energi -MM -Semiempirik -Ab Initio -DFT
Analisis air Metode - Semiempirik AM1 - Compute Single Point
Plot Molecular Properties Graph ESP (ElektroStatic Potential) 2D-Contour Grid (60, 60, 30, 0.5)
Interaksi Air dengan N-methylacetamide Add-H & Model Build
Cis Trans - Select -> atom Pilih select tool -> Drag H to O Build -> Constrain bond torsi Pilih trans Deselect Double click select tool - - - - -
Optimasi - Setup MM Amber - Compute - geometri - Display Label - Charge - Setup-Semiempirik AM1 - Single Point - Display Label - Charge
+ Air Merge -> h2o.hin Move h2o Select h2o-> setup MM Calculate Optimize Deselect Calculate lagi Display -> recompute H bond Show hydrogen bond
- Setup-Semiempirik AM1 - Single Point - Display Label - Charge
Alkohol - IR - Setup semiempirik -> optimize - Vibration analisis - Vibration spectrum - UV - Single Point Cl - Electronic spectrum
NMR - Calculate -> Invoke NMR - Setup -> shielding Quantum atom -> select all -> add - NMR atom -> select proton -> ok - setup spectrum -> proton - Compute -> Both 1 & II - View spectrum - Shielding constant
Gambar struktur Etanol Tentukan spektra IR Spektra UV-Vis (SP-CI) Contour Densitas NMR ( tidak disarankan, agak susah)
