Density functional and Moller Plesset studies of the acetone hindered rotations

Heidari, M. and Rahemi, H. and Tarashi, A. and Tayarri, S. F. (2008) Density functional and Moller Plesset studies of the acetone hindered rotations. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

The hindered rotations of the acetone are studied using the density functional Gaussian03/B3LYP/6-31G**, 6-311G** and the Moller Plesset Gaussian03/MP2/6- 31G**, 6-311G** approaches. One of the CH3 groups of the acetone is rotated from 0.0 to120° and CCH angles scanned from 90.3 to 130.3° to cover the entire potential interested range, a valley is obtained. Then both of the methyl groups are rotated in the deepest points of the valley, with fixed CCH angle of 109.3°, both clockwise and finally one clockwise and the other anticlockwise. The potential energy profiles of hindered rotations are obtained using fully relaxed structures. Using variation method and 20 first harmonic oscillator wave functions, the energy levels are computed.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Density functional and Moller Plesset studies of the acetone hindered rotations
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 05:37
Last Modified: 17 Jun 2019 05:37
URI: http://repository.uma.ac.ir/id/eprint/6825

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