دانلود مقاله با موضوع FT-IR، FT-Raman، UV–Visible، NMR، DFT و داکینگ مولکولی
در قالب pdf و در 12 اسلاید،قابل ویرایش، شامل:
موضوع به انگلیسی:FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking
investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol
بخشی از متن:1‐(Phenyl(piperidin‐1‐yl)methyl)naphthalene‐2‐ol was synthesized and characterized utilizing spectroscopic
techniques (FT‐IR, FT‐Raman, UV–Visible, NMR, Mass and CHNS analysis). The synthesized compound chemical
structure was optimized using the Density Functional Theory (DFT) B3LYP/6‐311G (d,p) basis set. The
computational studies including NMR chemical shift value, vibrational frequencies, natural bond orbital
(NBO), frontier molecular orbital (FMO), molecular electrostatic potential (MEP), HOMO‐LUMO, NLO, dipole
moment, Mulliken charge analysis, thermal studies and potential energy surface (PES) analysis. Molecular
docking studies were also carried out for Haemophilus influenza protein with target molecule using
Autodock 4.2 versions and showed potential inhibitor activity against Haemophilus influenzae diseases.
