Journal of Chemistry

Papers

Voulume: 15
Issue: 4
Article No. 1
Calculation of Angle of Twist, Eigen values and Atomic Orbital Election Population in 2, 3 & 4 Amido Pyrans by DFT method
M.B. KALHANS
P.G. Department of Chemistry Bareilly College, Bareilly, (U.P.) 243005 (India)
Abstract :

Density functional theory (DFT) emerged as an important tool in quantum chemistry calculation. Parr introduced a term electronic chemical potential for every chemical entity or system which was given by mu = left ( partialE/partialN)V. Some important molecular parameters viz angle of twist, eigen values and AOEP were calculated in Pyran and its derivatives which are helpful in predicting the coordination capacity of the said compounds.Since the energies of HOMO and LUMO are popular quantum mechanical descriptors therefore by comparing the energies of HOMO and LUMO in these compounds the ability of better coordination can be predicted.

Keyword : DFT, electronic chemical potential, Eigen values, AOEP
Paper Download Count : 15
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