ACS Physical Chemistry Au最新文献_第8页

Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight. 探索机械互锁分子在阴离子识别中的能力：一个计算的洞察力。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-10 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00089

Fábio J Amorim, Giovanni F Caramori

{"title":"Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.","authors":"Fábio J Amorim, Giovanni F Caramori","doi":"10.1021/acsphyschemau.4c00089","DOIUrl":"10.1021/acsphyschemau.4c00089","url":null,"abstract":"The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane (1) containing a moiety with hydrogen bond donors entangled with another macrocyclic halogen bond donor. Spherical and nonspherical anions have been employed. The roles of different σ-hole donors have also been considered. The structure of 1 was modified by incorporating other σ-hole donors, namely bromine, chlorine, fluorine, as well as -Te-CH3 as a chalcogen bond donor, leading to the modified [2]catenanes 2-5. Insights into anion recognition were gained by quantifying the contributions of not only the mechanical but also hydrogen and halogen/chalcogen bonds to anion recognition using the GKS-EDA energy partition scheme and homodesmostic reactions scheme. GKS-EDA reveals that the anions Cl- and TS- exhibit the most stabilizing interactions with the 1 binding pocket. The EDA results confirm that by changing from a stronger σ-hole donor (I) to a weaker σ-hole donor (F) will have a considerable impact on anion interaction, thereby demonstrating that the halogen bonds formed between the [2]catenane and the anion play a pivotal role.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"101-111"},"PeriodicalIF":3.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11758374/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143047872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP₄ Monolayer. 新型五角形CGeP4单层膜的高稳定性、压电响应和有前景的光催化活性。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-04 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00068

José A S Laranjeira, Nicolas Martins, Pablo A Denis, Julio Sambrano

{"title":"High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer.","authors":"José A S Laranjeira, Nicolas Martins, Pablo A Denis, Julio Sambrano","doi":"10.1021/acsphyschemau.4c00068","DOIUrl":"10.1021/acsphyschemau.4c00068","url":null,"abstract":"This study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations, which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4, satisfying Born-Huang criteria. Notably, p-CGeP4 has significant direct (e 31 = -11.27 and e 36 = -5.34 × 10-10 C/m) and converse (d 31 = -18.52 and d 36 = -13.18 pm/V) piezoelectric coefficients, surpassing other pentagon-based structures. Under tensile strain, the band gap energy increases to 3.31 eV at 4% strain, then decreases smoothly to 1.97 eV at maximum stretching, representing an ∼38% variation. Under compressive strain, the band gap decreases almost linearly to 2.65 eV at -8% strain and then drops sharply to 0.97 eV, an ∼69% variation. Strongly basic conditions result in a promising band alignment for the new p-CGeP4 monolayer. This suggests potential photocatalytic behavior across all tensile strain regimes and significant compression levels (ε = 0% to -8%). This study highlights the potential of p-CGeP4 for groundbreaking applications in nanoelectronic devices and materials engineering.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"62-71"},"PeriodicalIF":3.7,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11758271/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143047878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

IF 3.7