Theoretical Chemistry Accounts最新文献_第3页

Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study 预测具有掺杂晶体缺陷的 CL-20/HMX 共晶炸药特性的理论研究：分子动力学（MD）研究

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-05-22 DOI: 10.1007/s00214-024-03123-y

G. Hang, Jintao Wang, Hai-Jian Xue, Tao Wang, Wen-li Yu, Hui-Ming Shen

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Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey 具有吡啶配体的 Co (II) 和 Cu (II) 复合物三维网络的非共价相互作用构建器：系统理论和实验研究

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-05-20 DOI: 10.1007/s00214-024-03119-8

N. Zargar, M. Chahkandi, Mandana Sabertehrani, B. Chahkandi

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Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole 三氮烯桥硝基-1,2,4-三唑气相热分解的机理研究

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-05-18 DOI: 10.1007/s00214-024-03120-1

Congming Ma, Kehan Hu, Peng Ma, Wenxin Xia

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Theoretical insights into the chiral separation of levobunolol 左旋布诺洛尔手性分离的理论见解

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-05-18 DOI: 10.1007/s00214-024-03122-z

Pollyanna P. Maia, Luciana Guimarães, Clebio S. Nascimento

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Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method 利用相对论扩展耦合簇方法研究双原子分子的永久电偶极矩

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-05-10 DOI: 10.1007/s00214-024-03117-w

Haimyapriya Buragohain, Kaushik Talukdar, Malaya K. Nayak

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A theoretical study of the comparison of gas-phase electronic properties and structure of pyridinium-based ionic liquids with different anions (chloride, bromide and iodide) 关于含有不同阴离子（氯化物、溴化物和碘化物）的吡啶基离子液体的气相电子特性和结构比较的理论研究

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-05-04 DOI: 10.1007/s00214-024-03118-9

Zahra Fakhri, Azim Soltanabadi, Samaneh Kiani, Afsaneh Maleki

{"title":"A theoretical study of the comparison of gas-phase electronic properties and structure of pyridinium-based ionic liquids with different anions (chloride, bromide and iodide)","authors":"Zahra Fakhri, Azim Soltanabadi, Samaneh Kiani, Afsaneh Maleki","doi":"10.1007/s00214-024-03118-9","DOIUrl":"https://doi.org/10.1007/s00214-024-03118-9","url":null,"abstract":"Structures of pyridinium-based ionic liquids containing 1-methylpyridinium [MP]+, 1-ethylpyridinium [EP]+ and 1-propylpyridinium [PP]+ with halide anions (X) where X = Cl−, Br− and I− were studied using density functional theory and the most stable structures of these ionic liquids were compared. Then electronic and structural properties were extracted for the desired liquids. The results show that in the most stable conformers, in these ILs, Cl− and Br− anions prefer to be placed almost in the plane of the pyridinium ring, while I− prefers the position almost vertical to the plane of the pyridinium ring. In order to investigate the hydrogen bonds between molecules by atoms in molecules (AIMs) and natural bonding orbital (NBO) were studied. The calculated thermodynamic functions show that the interaction of the cation–anion pair in ionic liquids containing Cl− and Br− anions is greater than I−, and these interactions decrease with the increase in the atomic weight of the halide. Molecular orbital theory has also been used to calculate quantities related to their stability and activity. Also, ionic liquids containing iodine anion have a high dipole moment compared to ionic liquids containing chloride and bromide. The results of this study show that the properties of Any ILs can be controlled by choosing the appropriate anions.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140933865","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}

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Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules 研究溶剂对羟苯芳香性的影响，考虑与明确水分子加合物中的磁感应电流密度

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-04-28 DOI: 10.1007/s00214-024-03116-x

Liliana Mammino, Luis Alvarez-Thon

{"title":"Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules","authors":"Liliana Mammino, Luis Alvarez-Thon","doi":"10.1007/s00214-024-03116-x","DOIUrl":"https://doi.org/10.1007/s00214-024-03116-x","url":null,"abstract":"Evaluating the effects of a solvent on the properties of a solute molecule is important to understand its behavior in a solution of that solvent; this, in turn, is important because most reactions—including all the reactions in biological systems—occur in solution. In its most common definition, aromaticity is a property of molecules with delocalized electrons in a ring. It significantly influences their behavior and, therefore, it is important to evaluate the effects of a solvent on it. The most powerful magnetic criterion to estimate aromaticity considers magnetically induced current densities in the ring. The present work applies this approach to adducts of hydroxybenzenes with explicit water molecules. Hydroxybenzenes are selected as the simplest aromatic systems capable of forming solute–solvent hydrogen bonds with water molecules. Hydroxybenzenes without consecutive OH groups are selected to avoid the influence of intramolecular hydrogen bonds between OHs. Current densities are calculated focusing on the aromatic rings, and the effect of the solvent is highlighted by the density changes caused by the presence of the water molecules attached to the hydroxybenzene molecule. The results show that the strength of the ring current decreases as the number of OH groups in the molecule increases. The strength does not change greatly in the adducts with respect to the isolated molecules: the change extent and direction depend mostly on the arrangement of water molecules around the central molecule. The current density maps show that the water molecules may also be involved in the current flow.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140811847","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}

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On the shoulder of giants 站在巨人的肩膀上

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-04-24 DOI: 10.1007/s00214-024-03114-z

Josephine Sullivan

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Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug 作为达卡巴嗪药物潜在传感器的 C60 富勒烯、原始富勒烯和硅/铝掺杂 B12N12 富勒烯的性能

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-04-22 DOI: 10.1007/s00214-024-03109-w

Afsaneh Maleki, S. Esmaielzadeh, Sara Fakhraee

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Silatranes and germatranes as the systems with intramolecular tetrel bonds 硅烷和锗烷是具有分子内四键的体系

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-04-16 DOI: 10.1007/s00214-024-03112-1

Ekaterina V. Bartashevich, Roman L. Regel, Vladimir G. Tsirelson

{"title":"Silatranes and germatranes as the systems with intramolecular tetrel bonds","authors":"Ekaterina V. Bartashevich, Roman L. Regel, Vladimir G. Tsirelson","doi":"10.1007/s00214-024-03112-1","DOIUrl":"https://doi.org/10.1007/s00214-024-03112-1","url":null,"abstract":"We studied intramolecular noncovalent bonds in organogermanium or organosilicon cyclic esters of tris(2-hydroxyalkyl)amines called silatranes and germatranes. We have shown that the N…Si and N…Ge interactions, well known as hypervalent or transannular bonds, can be rightfully categorized as the strong tetrel bonds (TtB). In the wide set of silatranes and germatranes, the TtB strength is under the influence of the Y substituent at Tt atom in the N…Tt–Y fragment and the features of crystalline environment. We have disclosed the quantitative trends in electronic features of N…Tt tetrel bonds and demonstrated the applicability of criteria based on the positions of extremes in electron density and electrostatic potential along the line between N and Tt atoms to compare the strength of the N…Si and N…Ge tetrel bonds. An important observation is that the dependence of gap width on bond lengths is not linear for silatranes. In order to solve this problem we have analyzed the features of total static potential. The gap between positions of extremes in electrostatic and total static potentials is wide for the weak tetrel bonds and narrow for the strong ones.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140601452","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