Structure and vibrational assignment of 3-nitro-2,4- pentanedione. A density functional theoretical study

Tayyari, Sayyed Faramarz and Moosavi-Tekyeh, Zainab and Berenji, Ali Reza (2008) Structure and vibrational assignment of 3-nitro-2,4- pentanedione. A density functional theoretical study. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

Molecular structure of 3-nitro-2,4-pentanedione (NAA) has been investigated by means of Density Functional Theory (DFT) calculations and the results were compared with those of acetylacetone (AA). The harmonic vibrational frequencies of the two most stable cis-enol forms were calculated at the B3LYP level. The calculated frequencies and the Raman and IR intensities were compared with the experimental results

Item Type: Conference or Workshop Item (Paper)
Persian Title: Structure and vibrational assignment of 3-nitro-2,4- pentanedione. A density functional theoretical study
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:33
Last Modified: 17 Jun 2019 05:33
URI: http://repository.uma.ac.ir/id/eprint/6819

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