Structural Chemistry最新文献_第9页

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation 通过 DFT 研究提出的敌百虫与 β-环糊精络合过程

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-27 DOI: 10.1007/s11224-024-02300-w

Faiza Chekkal, Noura Naili, Amina Benaissa, Mohamed Amine Zerizer, Bachir Zouchoune, Nawel Redjem

{"title":"A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation","authors":"Faiza Chekkal, Noura Naili, Amina Benaissa, Mohamed Amine Zerizer, Bachir Zouchoune, Nawel Redjem","doi":"10.1007/s11224-024-02300-w","DOIUrl":"10.1007/s11224-024-02300-w","url":null,"abstract":"<div>The current investigation uses the density functional theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of β-cyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO–LUMO gap, the HOMO, and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The independent gradient model (IGMH) provides insights into the non-covalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140003368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide 新型 5-苯基-1H-吡咯-2-羰基叠氮化物的分子和超分子结构

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-26 DOI: 10.1007/s11224-024-02302-8

Tatiana N. Borodina, Vladimir I. Smirnov, Tatiana E. Fedorova, Elena A. Gyrgenova, Andrey V. Ivanov

引用次数: 0

Thermochemistry of monocharged anion substitutions in ionic solids 离子固体中单电荷阴离子置换的热化学作用

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-23 DOI: 10.1007/s11224-024-02293-6

Leslie Glasser

{"title":"Thermochemistry of monocharged anion substitutions in ionic solids","authors":"Leslie Glasser","doi":"10.1007/s11224-024-02293-6","DOIUrl":"10.1007/s11224-024-02293-6","url":null,"abstract":"<div>Modification of materials to achieve specific changes in their physical and chemical properties often involves the substitution of ions. While this process is commonly discussed in structural terms, our recent publication focussed on exploring the thermochemical consequences, including enthalpy, entropy, heat capacity, and formula unit volume, associated with substituting monocharged cations for sodium ions as a reference set. In the current study, we extend our analysis to investigate the consequences of substituting monocharged anions, specifically the halides F−, Br−, and I−, as well as H−, OH−, and NO3−, for chloride anions. This exploration is conducted through least-squares regression analysis of data obtained from 431 chloride ion-exchanged materials. In the case of cation substitutions, the regression trendlines for different substitutions appear to be roughly parallel to each other but vertically displaced. For anion substitutions, however, the trendlines for enthalpy and formula unit volume exhibit a fan-like spread from their data origin. We delve into the reasons behind this observed difference. A detailed analysis of a few outliers is undertaken to identify potential reasons for the discrepancies. These findings contribute to a better understanding of the implications and variations in ion substitutions, shedding light on the intricacies of material modification processes.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02293-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139949873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi 90 年前发现慢中子 - 向恩里科-费米致敬

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-23 DOI: 10.1007/s11224-024-02283-8

Istvan Hargittai

引用次数: 0

Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations 具有植物雌激素说服力的咪唑基硒 N-杂环碳烯：电子、结构和硅学抗癌潜力研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-22 DOI: 10.1007/s11224-024-02301-9

Sadaf Mutahir, Muhammad Asim Khan, Iqra Asif, Zeeshan Mutahir, Abdulrahman A. Almehizia, Muhammad Atif Tariq

{"title":"Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations","authors":"Sadaf Mutahir, Muhammad Asim Khan, Iqra Asif, Zeeshan Mutahir, Abdulrahman A. Almehizia, Muhammad Atif Tariq","doi":"10.1007/s11224-024-02301-9","DOIUrl":"10.1007/s11224-024-02301-9","url":null,"abstract":"<div>The cellular antioxidant defense mechanism against reactive oxygen species (ROS) depends on selenium, a vital trace element. Numerous selenium-containing compounds have recently displayed a wide range of biological characteristics that make them intriguing scaffolds in medicinal chemistry. Among the several categories of phytoestrogens, Imidazole-Based Selenium N-heterocyclic carbene Compounds (IM-SeNHC) have drawn the most scientific attention. Several IM-SeNHC compounds were chosen for this theoretical study analysis. The goal of this study was to govern the binding capacity of each of the selected IM-SeNHC that have been identified as inhibitors of the proteins responsible for cancer EGFR, hTrkA, HER2, and cMet (PDB codes: 5GTY, 6PL2, 7JXH, and 3RHK, respectively). DFT and molecular docking investigations were carried out employing in silico software for their virtual screening. Conferring to the docking study, ligand 6 formed hydrogen bonds with protein 7JXH’s active pocket, followed by ligand 8 with protein 3RHK and 5GTY, and ligand 9 with protein 6PL2. Conferring to trends in polarizability and dipole moment, the energy difference values (0.299 eV and 0.277 eV) of IM-SeNHC compounds (3 and 8) show the rise in chemical potential, reactivity, and bioactivity brought on by the most stable structural configurations. Additionally, ADME was investigated to discover the pharmacokinetic characteristics of the targeted moieties. The cardiotoxicity analysis was performed, and confidence percentages accompanying these predictions vary across the dataset, ranging from around 57 to 99.9%, indicating differing levels of certainty in the predictions. This research showed that these ligands have a promising future in cancer therapy medications.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139920133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

150 years of stereochemistry—selected examples 立体化学 150 年--实例精选

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-22 DOI: 10.1007/s11224-023-02276-z

Balazs Hargittai, Istvan Hargittai

引用次数: 0

Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy 利用振动光谱和核磁共振光谱研究带有邻苯二甲酰亚胺和亚胺基团的 1,3 二甲基硫杂六[4]炔的结构

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-20 DOI: 10.1007/s11224-024-02298-1

Victor L. Furer, Alexandr E. Vandyukov, Alexander S. Ovsyannikov, Iuliia V. Strelnikova, Artem S. Agarkov, Svetlana E. Solovieva, Igor S. Antipin

{"title":"Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy","authors":"Victor L. Furer, Alexandr E. Vandyukov, Alexander S. Ovsyannikov, Iuliia V. Strelnikova, Artem S. Agarkov, Svetlana E. Solovieva, Igor S. Antipin","doi":"10.1007/s11224-024-02298-1","DOIUrl":"10.1007/s11224-024-02298-1","url":null,"abstract":"<div>Para-tert-butylthiacalix[4]arenimines with mono- and distally substituted functional groups have been examined in terms of their structure and spectra. The structure and H-bonds of these compounds can be studied by comparing their vibrational and NMR spectra. The spectra of several conformations of the molecules TCA1-4 were calculated. For the molecules TCA3 and TCA4, the most stable conformation is a distorted cone (DC2) with the same imine or phthalimide group orientation, consequently. The least stable conformation is pinched cone (PC). The conformations of molecules TCA2, TCA3, and TCA4 are DC1 and DC2, respectively. H-bonds in the molecules TCA1-4 alter their supramolecular properties. Ionization energy and dipole moment decrease as monosubstituted thiacalixarene (TCA1) transforms into disubstituted TCA2. In this instance, there is an increase in softness, electrophilicity, chemical potential, and electron affinity. An increase in the number of methylene groups in disubstituted thiacalixarenes from TCA4 to TCA2 is accompanied by an increase in ionization energy, electron affinity, and electrophilicity.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139920156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis 利用新型[Ni(en)3](2-氯苯乙酸酯)2 第二球复合物中的非共价相互作用：合成、表征、单晶结构、DFT 和 Hirshfeld 表面分析

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-20 DOI: 10.1007/s11224-023-02267-0

Priti Bansal, Anju Saini, Parmjeet Kaur, Paramjeet Kaur, Santosh Kumar, Pankaj Kandwal, Valeria Ferretti

{"title":"Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis","authors":"Priti Bansal, Anju Saini, Parmjeet Kaur, Paramjeet Kaur, Santosh Kumar, Pankaj Kandwal, Valeria Ferretti","doi":"10.1007/s11224-023-02267-0","DOIUrl":"10.1007/s11224-023-02267-0","url":null,"abstract":"<div>Novel nickel(II) ethylenediamine compound, [Ni(en)3](2-chlorophenylacetate)2, has been synthesized and characterized by spectroscopic techniques (UV-vis, FT-IR), thermogravimetric analysis, magnetic moment, molar conductivity measurement, and single-crystal X-ray diffraction analysis. The complex crystallizes in a triclinic crystal system with P (overline{1}) space group with cell dimensions of a = 8.9050(2), b = 12.5620(4), c = 14.0590(4) Å, α = 102.259(2)°, β = 107.172(2)°, and γ = 106.914(2)°. The complex consists of [Ni(en)3]2+ as the cationic part and two discrete 2-chlorophenylacetate ions as anionic counterparts divulging the existence of a second sphere complex with distorted octahedral geometry. Besides electrostatic forces of attraction, non-covalent interactions (hydrogen bonding and C-H…π) sew the second sphere in extended three-dimensional supramolecular architecture and provide robustness to the crystal lattice. Field electron scanning microscope (FESEM) and energy dispersive X-ray spectra (EDX) were employed to study the surface morphology of the structure. To explore the structural insights and bonding in the complex theoretical studies, i.e., density functional theory (DFT) and Hirshfeld surface analysis have also been employed.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139920134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal 溶剂辅助研究 3,5-二羟基苯甲酸和吡嗪-2-甲酰胺共晶体的 NLO 反应

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-17 DOI: 10.1007/s11224-024-02297-2

Abrar U. Hassan, Sajjad H. Sumrra, Ayesha Mohyuddin, Saad M. Alshehri

{"title":"Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal","authors":"Abrar U. Hassan, Sajjad H. Sumrra, Ayesha Mohyuddin, Saad M. Alshehri","doi":"10.1007/s11224-024-02297-2","DOIUrl":"10.1007/s11224-024-02297-2","url":null,"abstract":"<div>In recent years, there has been a growing interest in cocrystals as potential materials for nonlinear optical (NLO) applications due to their enhanced optical properties compared to their individual components. Understanding the influence of solvent interactions on the NLO responses of cocrystals is crucial for the development of efficient optoelectronic devices. In this study, we investigate the solvent-assisted fast-switching behavior and the enhanced NLO responses of a cocrystal formed by 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide. The NLO responses vary across solvents, with linear polarizability < α0 > ranging from 4.36 electrostatic units (esu) in methanol to 11.98 in chloroform, and first hyperpolarizability (β0) from 0.21 esu in methanol to 7.44 esu in chloroform. The second hyperpolarizability γtot values range from 1.21 esu in toluene, dichloromethane (DCM), and methanol to 2.34 esu in the gaseous phase. Our research aims to elucidate the influence of solvent interactions on the NLO properties of this cocrystal, providing insights for potential applications in optoelectronic devices. We found that the cocrystal produced the steeper NLO response upon changing the solvent polarity. The comparison of the values in different solvents shows that chloroform has the highest < α0 > β0 values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest < α0 > and β0 values, indicating a weaker response. The γtot values for all solvents are relatively close, with the gaseous phase having the highest value at 2.34 and chloroform having the lowest value at 1.37.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139756851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

From single Cu atoms to sub-nanometric copper clusters deposited on TiO2: a DFT study 从沉积在二氧化钛上的单个铜原子到亚纳米铜簇：DFT 研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-16 DOI: 10.1007/s11224-024-02288-3

Dorota Rutkowska-Zbik, Agnieszka Drzewiecka-Matuszek, Renata Tokarz-Sobieraj

{"title":"From single Cu atoms to sub-nanometric copper clusters deposited on TiO2: a DFT study","authors":"Dorota Rutkowska-Zbik, Agnieszka Drzewiecka-Matuszek, Renata Tokarz-Sobieraj","doi":"10.1007/s11224-024-02288-3","DOIUrl":"10.1007/s11224-024-02288-3","url":null,"abstract":"<div>The growing interest in a material composed of Cu single atoms and/or their sub-nanometric clusters deposited on titania prompted us to perform systematic theoretical studies on the system comprising the anatase phase of titania, modelled by a (TiO2)34 cluster with copper particles of 1–7 atoms on top of it. The ground-state geometric structures were proposed and compared with the available literature data derived from EXAFS experiments done for Cu-TiO2 materials. Copper atoms prefer to aggregate and form larger clusters on TiO2, as seen from the computed nucleation energies. The models were characterised by the following electronic properties: electronic band structure, natural population charges, and frontier orbitals (HOMO, LUMO, and SOMO). The copper phase becomes oxidised once it is deposited on titania. The charge distribution in the resulting structures indicates that the atoms that are the closest to the Cu-TiO2 interface would become the active sites for catalytic processes; copper atoms would act as electrophilic, while oxygen atoms would act as nucleophilic. The calculated binding energies between the two phases show that the formation of the composite system is favourable from the thermodynamic point of view, and the interaction between the small copper clusters and the titania surface is mostly of electrostatic nature.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02288-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139773137","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0