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Theoretical Insights into the Influence of Borazine Ring Doping on the Properties of the Valence Isomers of C36
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نویسنده
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Ghiasi R. ,Ebrahimi Mokaram E. ,Pasdar H. ,Ajoudani S.
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منبع
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journal of applied chemical research - 2010 - دوره : 15 - شماره : 3 - صفحه:79 -86
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چکیده
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The structural and electronic properties of c30b3n3 molecule with it’s the valence isomers are studied using the density functional theory (dft). the results show that a triplet ground state g isomer is lowest in energy than the other isomers. the g and a isomers are quasi-isoenergetic at their ground states. the energy gaps and nucleus-independent chemical shift (nics) values are obtained for the all isomers. we proposed correlations of the energy, nics and homo-lumo band gaps.
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کلیدواژه
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C36 molecules ,C30B3N3 molecules ,Density Functional Theory (DFT) ,Valence isomers.
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آدرس
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islamic azad university, Basic Science Faculty, Department of Chemistry, ایران, islamic azad university, Basic Science Faculty, Department of Chemistry, ایران, islamic azad university, Faculty of Chemistry, ایران, islamic azad university, Faculty of Chemistry, ایران
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پست الکترونیکی
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rghyasi@qdiau.ac.ir
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Authors
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