{"title":"Computational investigation of isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules","authors":"Reza Ghiasi, Alireza Valizadeh, Hoda Pasdar","doi":"10.3233/mgc-230074","DOIUrl":null,"url":null,"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.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"130 1","pages":"0"},"PeriodicalIF":1.3000,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Main Group Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3233/mgc-230074","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.