<authors> <author> <name>M.B. KALHANS</name> <affiliationId>1</affiliationId> </author> </authors> <affiliationsList> <affiliationName affiliationId="1">P.G. Department of Chemistry Bareilly College, Bareilly, (U.P.) 243005 (India)</affiliationName> </affiliationsList> <abstract language="eng">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 <img alt="mu" src="http://latex.codecogs.com/gif.latex?%5Cmu" /> = <img alt="left ( partial" src="http://latex.codecogs.com/gif.latex?%5Cleft%20%28%20%5Cpartial" />E/<img alt="partial" src="http://latex.codecogs.com/gif.latex?%5Cpartial" />N<img alt=")" src="http://latex.codecogs.com/gif.latex?%29" />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. </abstract> <fullTextUrl format="html">https://journalofchemistry.org/paper/901/</fullTextUrl> <keywords> <keyword language="eng">DFT</keyword> </keywords> <keywords> <keyword language="eng">electronic chemical potential</keyword> </keywords> <keywords> <keyword language="eng">Eigen values</keyword> </keywords> <keywords> <keyword language="eng">AOEP</keyword> </keywords> </record> </records>

eng Ansari Education and Research Society Journal of Ultra Chemistry 0973-3450 2319-8036 July 2019 15 4 43 49 http://dx.doi.org/10.22147/juc/150401 901 article <authors> <author> <name>M.B. KALHANS</name> <affiliationId>1</affiliationId> </author> </authors> <affiliationsList> <affiliationName affiliationId="1">P.G. Department of Chemistry Bareilly College, Bareilly, (U.P.) 243005 (India)</affiliationName> </affiliationsList> <abstract language="eng">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 <img alt="mu" src="http://latex.codecogs.com/gif.latex?%5Cmu" /> = <img alt="left ( partial" src="http://latex.codecogs.com/gif.latex?%5Cleft%20%28%20%5Cpartial" />E/<img alt="partial" src="http://latex.codecogs.com/gif.latex?%5Cpartial" />N<img alt=")" src="http://latex.codecogs.com/gif.latex?%29" />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. </abstract> <fullTextUrl format="html">https://journalofchemistry.org/paper/901/</fullTextUrl> <keywords> <keyword language="eng">DFT</keyword> </keywords> <keywords> <keyword language="eng">electronic chemical potential</keyword> </keywords> <keywords> <keyword language="eng">Eigen values</keyword> </keywords> <keywords> <keyword language="eng">AOEP</keyword> </keywords> </record> </records>