Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT)

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Janbazi m.; TAGHIPOUR AZAR Y.; ZIAIE F.

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Journal: Iranian Journal of Physics Research Year:2019 | Volume:18 | Issue:4 Page(s): 713-721

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Information Journal Paper

Title

Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT)

Author(s)

Janbazi m. | TAGHIPOUR AZAR Y. | ZIAIE F. | Issue Writer Certificate

Keywords

alanineQ1

Density Functional TheoryQ2

g-tensorQ1

hyperfine coupling constantQ1

cluster modelQ1

hydrogen bondQ1

Abstract

In this paper, Density Functional Theory (DFT) was utilized for the calculation of the hyperfine coupling constant and the g tensor alanine radicals at different crystal temperatures. The cluster approach was used for considering the effects of crystal environment. In the cluster approach, the careful selection of the cluster size is very important for the geometry structure of alanine and the EPR parameters of alanine radicals. The geometry structure of alanine and the EPR parameters of alanine radicals showed a good agreement with the experiment data when 6 alanine molecules had hydrogen bonds with the central alanine or alanine radicals. Further, bigger clusters could even lead to an incorrect description of the geometry structure of alanine and EPR parameters of alanine radicals in the condensed phase.

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APA: Copy

Janbazi, m., TAGHIPOUR AZAR, Y., & ZIAIE, F.. (2019). Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT). IRANIAN JOURNAL OF PHYSICS RESEARCH, 18(4 ), 713-721. SID. https://sid.ir/paper/1615/en

Vancouver: Copy

Janbazi m., TAGHIPOUR AZAR Y., ZIAIE F.. Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT). IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2019;18(4 ):713-721. Available from: https://sid.ir/paper/1615/en

IEEE: Copy

m. Janbazi, Y. TAGHIPOUR AZAR, and F. ZIAIE, “Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT),” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 18, no. 4 , pp. 713–721, 2019, [Online]. Available: https://sid.ir/paper/1615/en

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