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2018 | 97 | 80-98
Article title

Synthesis of 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazoles and their FT-IR, NMR, Mulliken, MEP, HOMO-LUMO and NLO

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Abstracts
EN
A series of novel 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazole (3a-e) were synthesized and confirmed by spectral analyses. The optimized structure with their bonding aspects and vibrational frequencies of the same have been examined utilizing DFT-B3LYP technique with a basis set 6-31G(d,p). In the optimized structures of compounds 3a-e, the bond lengths and bond angles are in accord with their corresponding reported analogous. The vibrational frequencies resulted from experimental as well as theoretical are in well accord with each other. Furthermore, Mulliken charge and MEP analyses of the compound have been calculated in order to get insight into the compound. The quantum chemical descriptors such as HOMO and LUMO energies were used to analyze the charge transfer within the molecule. In addition, the results of polarizabilities, first order hyperpolarizabilities and dipole moment of title compounds imply that these could be utilized for the preparation of NLO crystals.
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Year
Volume
97
Pages
80-98
Physical description
Contributors
  • Department of Chemistry, Government Arts College, Chidambaram – 608201, Tamil Nadu, India
author
  • Department of Chemistry, Government Arts College, Chidambaram – 608201, Tamil Nadu, India
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Document Type
article
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YADDA identifier
bwmeta1.element.psjd-a1b94db5-5783-4409-a156-415d21bfa7f7
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