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Asian Journal of Research in Chemistry
Year : 2015, Volume : 8, Issue : 1
First page : ( 60) Last page : ( 65)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2015.00013.9

Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the Two New Halo Organic Compounds

Ghammamy Shahriar1,*, Qaitmas Noor Ahmad1,2,**, Lashgari Amir1

1Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

2Department of Chemistry, Faculty of Education, Faryab University, Faryab, Afghanistan

*Corresponding Author E-mail: Shghamami@yahoo.com

**naqaitmas@yahoo.com

Abstract

Two new compounds formed from with C2BrF4O and C3ClF4OH. the combination of these two compounds has not yet made our theoretical section did former is expected to be made in the future In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy paths are calculated by using the DFT (B3LYP) methods with 6–311 basis sets. The geometries and normal modes of vibrations obtained from B3LYP/6–311 calculation results indicated that some selected bond length and bond angles values for the C2BrF4O and C3ClF4OH. The group point of compounds 1–2 are Cs respectively.

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Keywords

Halo organic compounds, Electronic structure, Calculations, Vibrational analysis, B3LYP level.

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