Investigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by experimental and theoretical approach.

@article{Velraj2015InvestigationOS,
  title={Investigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by experimental and theoretical approach.},
  author={G. Velraj and S. Soundharam and C. Sridevi},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2015},
  volume={137},
  pages={
          790-803
        }
}
  • G. Velraj, S. Soundharam, C. Sridevi
  • Published 2015
  • Chemistry, Medicine
  • Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
  • This study reports about the optimized molecular structures, vibrational wavenumbers, atomic charges, molecular electrostatic potentials, NBO, electronic properties, (1)H NMR and (13)C NMR chemical shifts for the molecules 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP). Theoretical calculations were performed by density functional theory (DFT)/B3LYP method using 6-311++G (d,p) basis set. The stability and charge… CONTINUE READING
    3 Citations

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