Journal of Chemistry

Calculation of Angle of Twist, Eigen values and Atomic Orbital Election Population in 2, 3 & 4 Amido Pyrans by DFT method

Author & Affiliation:
M.B. KALHANS
P.G. Department of Chemistry Bareilly College, Bareilly, (U.P.) 243005 (India)
Keyword:
DFT, electronic chemical potential, Eigen values, AOEP
Issue Date:
July 2019
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.

Pages:
43-49
ISSN:
2319-8036 (Online) - 0973-3450 (Print)
Source:
DOI:
http://dx.doi.org/10.22147/juc/150401

Copy the following to cite this article:

M. Kalhans, "Calculation of Angle of Twist, Eigen values and Atomic Orbital Election Population in 2, 3 & 4 Amido Pyrans by DFT method", Journal of Ultra Chemistry, Volume 15, Issue 4, Page Number 43-49, 2019

Copy the following to cite this URL:

M. Kalhans, "Calculation of Angle of Twist, Eigen values and Atomic Orbital Election Population in 2, 3 & 4 Amido Pyrans by DFT method", Journal of Ultra Chemistry, Volume 15, Issue 4, Page Number 43-49, 2019

Available from: http://www.journalofchemistry.org/paper/901/

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