A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine.
Present work aims at identifying the conformational and spectroscopic profile of 2-acetamido-5-aminopyridine compound by means of experimental and computational methods. To achieve this, three-dimensional potential energy scan (PES) was performed by varying the selected dihedral angles at B3LYP/6-31+G(d,p) level of theory and thus stable conformers of the title compound were determined. The most stable conformer was further optimized at higher level and vibrational wavenumbers were calculated. Experimentally, vibrational features of title compound were determined by FT-IR and FT-Raman spectroscopic methods in the solid phase while the electronic absorption spectrum was recorded in methanol solution. On the basis of these investigations, the conformational and spectroscopic attributes of 2-acetamido-5-aminopyridine were interpreted.
Department of Physics, University of Lucknow, 226 007 Lucknow, India.
Shilendra K
SK
Pathak
Department of Physics, University of Lucknow, 226 007 Lucknow, India.
Ruchi
R
Srivastava
Department of Physics, University of Lucknow, 226 007 Lucknow, India.
Alok K
AK
Sachan
Department of Physics, University of Lucknow, 226 007 Lucknow, India.
Onkar
O
Prasad
Department of Physics, University of Lucknow, 226 007 Lucknow, India. Electronic address: sinhaleena27@gmail.com.
Leena
L
Sinha
D000081:Acetamides / Q000737:chemistry*; D000631:Aminopyridines / Q000737:chemistry*; D005583:Fourier Analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
C000604659:2-acetamido-5-aminopyridine; D000081:Acetamides; D000631:Aminopyridines; D011725:Pyridines
FT-IR; FT-Raman; PES scan; Vibrational analysis