UGC Approved Journal no 63975(19)

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Published in:

Volume 2 Issue 7
July-2015
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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Published Paper ID:
JETIR1701646


Registration ID:
317368

Page Number

1619-1632

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Title

THEORETICAL STUDY OF ELECTRONIC PROPERTIES OF AZOLES

Authors

Abstract

We Calculated atomic orbital electron population and orbital energies of azoles( 1,2,3 – Triazole 1,2,4 – Triazole, Imidazole, Pentazole, Pyrazole, Pyrrole, Tetrazole). All the Calculation reported are performed using DFT implemented in the Cache Software. The predicted the charged distribution are generally similar to those given by ab-initio SCF 4-31G calculation. In the present calculation both the molecular orbital HOMO and LUMO or not having the same symmetry. An electron from HOMO to LUMO. The LOMO became more and more degenerate with the HOMO.

Key Words

molecular structure, Cache Software, DFT,dipole moment, azole, atomic orbital electron population and orbital energies

Cite This Article

"THEORETICAL STUDY OF ELECTRONIC PROPERTIES OF AZOLES ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.2, Issue 7, page no.1619-1632, July-2015, Available :http://www.jetir.org/papers/JETIR1701646.pdf

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2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"THEORETICAL STUDY OF ELECTRONIC PROPERTIES OF AZOLES ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.2, Issue 7, page no. pp1619-1632, July-2015, Available at : http://www.jetir.org/papers/JETIR1701646.pdf

Publication Details

Published Paper ID: JETIR1701646
Registration ID: 317368
Published In: Volume 2 | Issue 7 | Year July-2015
DOI (Digital Object Identifier):
Page No: 1619-1632
Country: Balrampur, Uttar Pradesh, India .
Area: Physics
ISSN Number: 2349-5162
Publisher: IJ Publication


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