Computational investigation of isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Reza Ghiasi, Alireza Valizadeh, Hoda Pasdar
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引用次数: 0

Abstract

In this work, we reported isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules at LC-ωPBE/6-311 G(d,p) level of theory. Zero-point energies values (ZPEs) of H2, H2O, H2@X12N12 and H2O@X12N12 molecules were calculated. Isotopes influenced the excess energies attained by molecules due to compression. The changes in ZPE of H2@X12N12 and H2O@X12N12 and those isotopic molecules intensely surpass those of the H2 and H2O molecules, subsequent in the great deuterium and tritium isotope effects. The excess of compression energy (Δ ɛ) obtained by the molecule under compression was sensibly, about 5.00–2.60 (X = B) and 1.48–2.63 (X = Al) kcal/mol. Larger kH/kD and kH/kT values were found in the presence of X = B than X = Al. These outcomes were recommended as a probe for analysis molecular compression of enzymatic positions; they may be significant for exploring extremely great experimental isotope effects in various enzymatic reactions, where they were ascribed to the tunneling.
H2@X12N12和H2O@X12N12 (X = B和Al)分子中同位素效应的计算研究
本文报道了LC-ωPBE/6-311 G(d,p)水平下H2@X12N12和H2O@X12N12 (X = B和Al)分子的同位素效应。计算了H2、H2O、H2@X12N12和H2O@X12N12分子的零点能值(ZPEs)。同位素影响了分子由于压缩而获得的多余能量。H2@X12N12和H2O@X12N12及其同位素分子的ZPE变化强烈超过H2和H2O分子,随后出现了较大的氘和氚同位素效应。受压分子获得的多余压缩能(Δ /)较为明显,分别为5.00-2.60 kcal/mol (X = B)和1.48-2.63 kcal/mol (X = Al)。X = B存在时kH/kD和kH/kT值大于X = Al存在时kH/kD和kH/kT值。这些结果被推荐作为分析酶位置分子压缩的探针;它们可能对探索各种酶促反应中极其巨大的实验同位素效应具有重要意义,在这些反应中,它们被归因于隧道效应。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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