PEP, conformational stabilities, IR and VCD analysis

Mohammadmehri, A. A. and Rahemi, H. and Banisaeid, S. and Tayyari, S. F. PEP, conformational stabilities, IR and VCD analysis. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

Conformational stabilities of the transition metal complexes of the Co(en)3+ , Co(en) Cl2 and Co(en)3 Cl3 are studied using Density Functional Theory (DFT/B3LYP/6-31**). The deformation potential energy profiles (PEPS), pathways between different isomeric conformations, were determined using the computer program Gaussian 03. Relative conformational energies of the O(ZZZ), O(ZZ6), O(Z66) and O(666) of the Co(en)3+ are 1.14, 0.46, 0.17, and 0.0 kcal/mol respectively. These numbers are small compared to the barrier heights for reversible phase transitions: 44.8, 44.2, and 43.6 kcal/mol respectively. The IR and VCD calculations were carried out for all of the conformations between 0 – 3500 cm-1 and are presented as VCD and IR absorption spectra.

Item Type: Conference or Workshop Item (Paper)
Persian Title: PEP, conformational stabilities, IR and VCD analysis
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 04:00
Last Modified: 17 Jun 2019 04:00
URI: http://repository.uma.ac.ir/id/eprint/6745

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