Structural Chemistry最新文献_第3页

Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study 掺杂钪和钛的六胺具有显著的非线性光学特性：一项 DFT 研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-27 DOI: 10.1007/s11224-024-02365-7

Maria Mazhar, Areeba Asif, Nimra Maqsood, Haroon Ahmad, Naveed Hamid Nawaz Khan, Muhammad Nouman

{"title":"Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study","authors":"Maria Mazhar, Areeba Asif, Nimra Maqsood, Haroon Ahmad, Naveed Hamid Nawaz Khan, Muhammad Nouman","doi":"10.1007/s11224-024-02365-7","DOIUrl":"10.1007/s11224-024-02365-7","url":null,"abstract":"<div>This study explores the nonlinear optical (NLO) properties of hexamine (HMT) doped with transition metals scandium (Sc) and titanium (Ti), exhibiting enhanced NLO responses for advanced photonic devices. Employing ωB97XD functional for optimization and calculations, the study examines geometric parameters, electronic excitation, exciton binding energy (Eb), and vertical ionization energy (VIE) using DFT and TD-DFT. High VIE (3.25 to 4.52 eV) indicates enhanced stability in doped systems. The HOMO-LUMO gap decreases from 10.69 eV in pure HMT to 3.30 to 4.85 eV in the designed systems. These systems exhibit thermodynamic stability with binding energies 3.51 to 4.27 kcal/mol, and Ti-HMT-Ti being the most stable. A two-level approximation method is utilized to determine linear polarizability and nonlinear first and second hyperpolarizability (αstatic, βstatic, γstatic), which exhibits the highest γstatic (6546.63 au) value of Sc-HMT-Sc. Orbital transitions, charge distribution, electrophilicity, and nucleophilicity are examined using TDM, EDDM, and ESP, respectively. PDOS and TDOS provide insights into HOMO-LUMO gap reduction, NCI identifies the weak interactions and broadened and red-shifted UV absorption spectra, all are in the favour of NLO response of designed complexes. So, these materials show exceptional NLO properties and promising for optoelectronic applications.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"249 - 268"},"PeriodicalIF":2.1,"publicationDate":"2024-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777896","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

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications 用于 H2 储存的 KXH3（X = Ca、Sc、Ti 和 Ni）包晶的结构、氢、电子、机械、热和光学特性的 DFT 研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1007/s11224-024-02362-w

Muhammad Awais Rehman, Jawaria Fatima, Zia Ur Rehman, Suliman Yousef Alomar, Muhammad Sohiab, Abu Hamad

{"title":"The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications","authors":"Muhammad Awais Rehman, Jawaria Fatima, Zia Ur Rehman, Suliman Yousef Alomar, Muhammad Sohiab, Abu Hamad","doi":"10.1007/s11224-024-02362-w","DOIUrl":"10.1007/s11224-024-02362-w","url":null,"abstract":"<div>In this study, we employ density functional theory to investigate KXH3 (X = Ca, Sc, Ti, & Ni) hydride perovskites for H2 storage applications. Lattice parameters calculated using GGA-PBE are 4.482 Å, 4.154 Å, 3.974 Å, and 3.686 Å for KCaH3, KScH3, KTiH3, and KNiH3, respectively. Electronic structure analysis shows KScH3, KTiH3, and KNiH3 are metallic, while KCaH3 is a semiconductor. Strong bonding and long bond lengths indicate high hydrogen storage potential. The materials exhibit thermodynamic and mechanical stability, suggesting feasibility for experimental synthesis. Gravimetric analysis reveals promising hydrogen storage capacities: 3.646 wt% (KCaH3), 3.452 wt% (KScH3), 3.346 wt% (KTiH3), and 3.005 wt% (KNiH3). Calculated hydrogen desorption temperatures range from 442.40 K to 614.82 K, indicating suitability for practical hydrogen storage applications. These findings highlight the potential of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites as effective hydrogen storage materials.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"235 - 248"},"PeriodicalIF":2.1,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777895","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

Geometrical and electronic properties of Sin (n = 6–15) clusters with rhodium impurity: a first-principles investigation 含铑杂质的 Sin（n = 6-15）团簇的几何和电子特性：第一原理研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-22 DOI: 10.1007/s11224-024-02360-y

Zai-Fu Jiang, Hua-Long Jiang, Chang-Geng Luo, Shuai Zhang, Gen-Qquan Li

{"title":"Geometrical and electronic properties of Sin (n = 6–15) clusters with rhodium impurity: a first-principles investigation","authors":"Zai-Fu Jiang, Hua-Long Jiang, Chang-Geng Luo, Shuai Zhang, Gen-Qquan Li","doi":"10.1007/s11224-024-02360-y","DOIUrl":"10.1007/s11224-024-02360-y","url":null,"abstract":"<div>To delve into the microscopic property of the cluster RhSin (n = 6–15), this study employs the CALYPSO structure prediction program and density functional theory. The paper conducts a comprehensive theoretical analysis of the clusters, examining parameters such as structures, relative stabilities, charge transfer, vertical electron affinity, vertical ionization potential, chemical potential, chemical hardness, and infrared and Raman spectra. The optimization process reveals that the rhodium doping has clearly changed the structures of silicon clusters. The ground state geometries favor Rh-linked framework beginning from n = 6, and they favor Rh-encapsulated Si cages when n approach 10. RhSi13 cluster is more stable than its neighbors. The charges transfer within the clusters always transfer from silicon atom to rhodium atom, and there is spd hybridization in RhSin cluster. The analyzed chemical potential and chemical hardness pointed out the RhSi13 cluster has the stronger hardness than other clusters. At last, the infrared and Raman spectrum properties for RhSi13 cluster are analyzed.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"223 - 233"},"PeriodicalIF":2.1,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141742630","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

Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes 两种新型希夫碱大环镧系配合物的模板合成、分子结构和抗菌活性

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-20 DOI: 10.1007/s11224-024-02361-x

Kun Zhang, Daoxin Wang, Shuangquan Wu, Chengeng Wang, Zhengguang Yu, Lei Zhang

{"title":"Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes","authors":"Kun Zhang, Daoxin Wang, Shuangquan Wu, Chengeng Wang, Zhengguang Yu, Lei Zhang","doi":"10.1007/s11224-024-02361-x","DOIUrl":"10.1007/s11224-024-02361-x","url":null,"abstract":"<div>Based on the template-assisted cyclocondensation procedure, two Schiff-base macrocyclic mononuclear lanthanide complexes (Pr-2l and Nd-2l) with the “lasso-type” architecture have been synthesized. According to X-ray structure analysis, the central ten-coordinate lanthanide ions (Pr3+ and Nd3+) in two complexes have distorted bicapped square antiprism geometry, and this geometry is completely encircled by two axial chelating nitrates on each side of the 23-membered macrocyclic plane and six donors in the macrocyclic skeleton. With the higher relatively inhibitory rates, the complex Pr-2l can show significant antimicrobial activities against C. albicans and MRSA with lower MIC values (7.81 and 3.91 μg·mL−1), while complex Nd-2l exhibited good antimicrobial activities for S. aureus, C. albicans, and MRSA whose MIC values are 1.95, 7.81, and 3.91 μg·mL−1. This current work is believed to provide another practical approach to further construct new antimicrobial materials by the use of Schiff-base and lanthanide antimicrobial fragments.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"213 - 221"},"PeriodicalIF":2.1,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141742674","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

DFT exploration of anion accepting performance of perfluorocubane 全氟芴阴离子接受性能的 DFT 探索

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-18 DOI: 10.1007/s11224-024-02363-9

Shomeys Bagheri, Morteza Rouhani, Javad Mokhtari Aliabad

{"title":"DFT exploration of anion accepting performance of perfluorocubane","authors":"Shomeys Bagheri, Morteza Rouhani, Javad Mokhtari Aliabad","doi":"10.1007/s11224-024-02363-9","DOIUrl":"10.1007/s11224-024-02363-9","url":null,"abstract":"<div>Using the B3LYP-D3 functional and the 6-311++G(d,p) basis set, the fluoride (F−), chloride (Cl−), bromide (Br−), cyanide (CN−), nitrate (NO3−), and sulfate (SO42−) affinities of perfluorocubane (PFC) was theoretically investigated. This anion receptor interacts to the selected anions by LP → σ* interactions. It was discovered that the charge distribution in a small radius and net charge value in anion have a significant impact on the anion affinities of PFC structure. The natural bond orbital (NBO) analysis was used for identifying the detailed characteristics of anion… PFC interactions. The ∆H value of anion affinity of PFC for F−, Cl−, Br−, CN−, NO3−, and SO42− was calculated as − 139.36, − 63.53, − 50.30, − 66.64, − 46.21, and − 151.28 kJ mol−1, respectively. The obtained results show that the anion affinity of PFC for SO42− and F− are among the strong organic anion receptors.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"199 - 212"},"PeriodicalIF":2.1,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141742646","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

Structural chemistry of mixed-ligand fluoride complexes of uranyl 铀的混合配体氟化物络合物的结构化学性质

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-15 DOI: 10.1007/s11224-024-02322-4

Ruven L. Davidovich, Evgeny A. Goreshnik

{"title":"Structural chemistry of mixed-ligand fluoride complexes of uranyl","authors":"Ruven L. Davidovich, Evgeny A. Goreshnik","doi":"10.1007/s11224-024-02322-4","DOIUrl":"10.1007/s11224-024-02322-4","url":null,"abstract":"<div>The crystal structures of mixed-ligand sulfato-, selenato-, phosphato-, arsenato-, and chromato-fluoride complexes of uranyl and of mixed-ligand carboxylato-fluoride and mixed-ligand fluoride complexes with neutral donor ligands studied by the single-crystal X-ray diffraction method were systematized and discussed. The crystal chemical features of the structures of the mixed-ligand fluoride complexes of uranyl were determined: the coordination polyhedron of the hexavalent uranium atom in the structures of the mixed-ligand fluoride complexes of uranyl (except for three hexagonal-bipyramidal complexes) has a pentagonal-bipyramidal structure: the oxygen atoms of the uranyl group are located on the vertical axis of the pentagonal bipyramid, perpendicular to the equatorial plane in which five atoms are located. In dimeric and polymeric chains of mixed-ligand fluoride complexes of uranyl (with the exception of one compound in which the common bridge in the dimer complex is oxygen atoms), the uranyl units are linked via fluoride bridges. Inorganic and organic ligands, which contained O-donor atoms, combine dimers and polymer chains into layers and three-dimensional formation.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 6","pages":"1805 - 1827"},"PeriodicalIF":2.1,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02322-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141646649","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

Structure and luminescent properties of Nd(III) and Tb(III) coordination polymers with 2,4,6-pyridinetricarboxylate 含有 2,4,6-吡啶三羧酸盐的钕(III)和铽(III)配位聚合物的结构和发光特性

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-12 DOI: 10.1007/s11224-024-02358-6

Hongsheng Wang, Hui Li, Xinhua Chen

{"title":"Structure and luminescent properties of Nd(III) and Tb(III) coordination polymers with 2,4,6-pyridinetricarboxylate","authors":"Hongsheng Wang, Hui Li, Xinhua Chen","doi":"10.1007/s11224-024-02358-6","DOIUrl":"10.1007/s11224-024-02358-6","url":null,"abstract":"<div>Two lanthanide coordination polymers (CP) of Nd(III) and Tb(III) with 2,4,6-pyridinetricarboxylate ligands were synthesized by reacting Nd(III) or Tb(III) chlorides with 2,4,6-pyridinetricarboxylic acid (H3ptc) by hydrothermal method at 180 °C. Their chemical formulas were {[Nd(ptc)(H2O)2]·H2O}n (CP-1) and {[Tb(ptc)(H2O)3]·H2O}n (CP-2). Two compounds were characterized by IR spectra and element analyses. The crystal structures were determined by X-ray single crystal diffraction. CP-1 formed three-dimensional (3D) structure by the connections of coordination bonds between Nd(III) and ptc ligands and CP-2 formed two-dimensional (2D) layered structure. They could produce the characteristic f-f transition luminescence of Nd(III) or Tb(III) ion with the excitations of UV-rays. The lifetime for 5D4 excited state of Tb(III) in CP-2 was 741 μs. And the absolute quantum yield of photoluminescence for CP-2 can reach 60% (λex = 295 nm).</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"191 - 198"},"PeriodicalIF":2.1,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141612197","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

Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies 作为 NLO 材料的新型 4-甲基香豆素融合偶氮染料的合成、表征、溶解变色和电化学研究及其生物学研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-10 DOI: 10.1007/s11224-024-02359-5

Surendranaik. Y, Talavara Venkatesh, Eresha naik

{"title":"Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies","authors":"Surendranaik. Y, Talavara Venkatesh, Eresha naik","doi":"10.1007/s11224-024-02359-5","DOIUrl":"10.1007/s11224-024-02359-5","url":null,"abstract":"<div>Herein, we synthesized novel 4-methyl coumarin-incorporated heterocyclic azo dyes, and structures were confirmed by analytical and spectroscopic approaches. Computational studies were performed using the DFT method with a B3LYP/ 6–31 G (d, p) basis set used to explore the molecular geometry, Mullikan atomic charges, global reactive descriptors, MEP, and RDG. Nonlinear optical (NLO) analysis revealed that the first-order hyperpolarizability of 1d was 18 times greater than that of urea. Natural bond orbital (NBO) analysis showed that all the compounds had greater stability due to internal charge transfer. Solvatochromic behavior was analyzed using UV–Vis spectroscopy, and the absorbance was observed in the range of 380–445 nm. The electrochemical behavior was determined by cyclic voltammetry, which exhibited two reduction peaks and was used to calculate the energy of the molecules (EHOMO-ELUMO). The antimicrobial activity was studied against different pathogens Viz., E. coli, S. aureus, and A. flavus, and the results showed that the compounds had good antimicrobial efficacy. “Furthermore, in silico molecular docking results revealed that compounds 1b and 1a have good binding site energies against the target enzymes DNA gyrase and O-methyltransferase, respectively”.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"171 - 190"},"PeriodicalIF":2.1,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141571135","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

Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis 机械化学合成法制备的一些吖啶/吖啶衍生物的晶体结构、超分子框架、希尔施菲尔德表面分析和光物理研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-07-10 DOI: 10.1007/s11224-024-02355-9

Jagan Rajamoni, Saptarshi Datta, Jinjia Xu

{"title":"Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis","authors":"Jagan Rajamoni, Saptarshi Datta, Jinjia Xu","doi":"10.1007/s11224-024-02355-9","DOIUrl":"10.1007/s11224-024-02355-9","url":null,"abstract":"<div>Four acridinium/acridine derivatives have been prepared by mechanochemical synthesis and their crystal structure, supramolecular framework, interaction energy calculation, thermal analysis, and photophysical properties are studied and presented in this manuscript. In the crystal structure, the one- and two-dimensional supramolecular framework is constructed via various strong and weak intermolecular interactions such as N‒H…Cl, O‒H…N, O‒H…Cl, C‒H…Cl, C‒H…O, C‒H…π, and π…π, respectively. The contribution of intermolecular interaction in the three-dimensional molecular packing is studied by the Hirshfeld surface analysis. The calculated total energy value of intermolecular interaction/contacts observed between the molecular pairs in the acridine compound is stronger than the energy value of intermolecular interaction/contacts of acridinium derivatives. The energy value of π…π contacts exhibited between the molecular pairs is significantly stronger than other weak interactions. The thermogravimetric analysis reveals that the acridinium derivatives degrade in three steps whereas the acridine compound undergoes a single-step degradation. Studies show that the acridinium derivatives exhibit a better photoluminescence quantum yield when compared to the acridine compound, and the acridine compound experiences a photoluminescence quenching due to charge transfer interactions.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"151 - 169"},"PeriodicalIF":2.1,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141571018","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

Using the vector of the ideality of correlation to simulate the zeta potential of nanoparticles under different experimental conditions, represented by quasi-SMILES 利用相关理想性矢量模拟不同实验条件下纳米粒子的 zeta 电位，以准 SMILES 表示

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1007/s11224-024-02357-7

Alla P. Toropova, Andrey A. Toropov, Natalia Sizochenko

{"title":"Using the vector of the ideality of correlation to simulate the zeta potential of nanoparticles under different experimental conditions, represented by quasi-SMILES","authors":"Alla P. Toropova, Andrey A. Toropov, Natalia Sizochenko","doi":"10.1007/s11224-024-02357-7","DOIUrl":"10.1007/s11224-024-02357-7","url":null,"abstract":"<div>The modified version of quasi-SMILES is studied. Unlike the previous ones, the new version allows building codes of experimental conditions in a user-friendly (easily interpreted) form. The quasi-SMILES can be a convenient basis for discussion between experimentalists and developers of models. The optimal descriptors for regression one-parameter models were calculated with the Monte Carlo method, using the vector of ideality of correlation. The vector of the ideality of correlation has two components: (i) the index of ideality of correlation (IIC) and (ii) the correlation intensity index (CII). Both the indices are components of the stochastic Monte Carlo process. The contribution of these indices is paradoxical: they improve the statistical quality of a model on the external validation set but to the detriment of the statistical quality of the model for the training set. Taking into account IIC and CII values for the Monte Carlo optimization gives an improvement of models of zeta potential of considered nanoparticles. The described approach is convenient for modelling the zeta potential of the considered nanoparticles. No less important is the universality of the use of quasi-SMILES as a means for studying the values of endpoints in the form of mathematical functions of not only the structures of the simulated objects (nanoparticles) but also the experimental conditions.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 6","pages":"1925 - 1935"},"PeriodicalIF":2.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508894","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