International Journal of Scientific and Research Publications

IJSRP, Volume 4, Issue 1, January 2014 Edition [ISSN 2250-3153]


Theoretical Study of the effects of solvents on energy components of 1,10-phenanthroline
      K.K.Srivastava, Shubha Srivastava, Md. Tanweer Alam, Rituraj
Abstract: Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components . The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed HOMO-LUMO gap of 1,10-phenanthroline in different solvents in ground state .The plots of energy components and thermodynamic parameters against the dielectric constant of the corresponding solvents were found to be polynomial of higher order. The solvation energy of 1,10-phenanthroline is found to highest in

Reference this Research Paper (copy & paste below code):

K.K.Srivastava, Shubha Srivastava, Md. Tanweer Alam, Rituraj (2018); Theoretical Study of the effects of solvents on energy components of 1,10-phenanthroline; Int J Sci Res Publ 4(1) (ISSN: 2250-3153). http://www.ijsrp.org/research-paper-0114.php?rp=P252201
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