Structural Chemistry
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The effect of alkali metals, carbocations, and metallocenes substitutes on two ν-carrabiose disaccharide derivatives: a density functional study
Structural Chemistry - - 2023
Statistical methods and molecular docking for the prediction of thyroid hormone receptor subtype binding affinity and selectivity
Structural Chemistry - Tập 28 - Trang 833-847 - 2016
The development of compounds that selectively modulate thyroid hormone action by serving as subtype-selective ligands of the thyroid hormone receptors (TRs) would be useful for clinical therapy. In the present work, quantitative structure-activity relationship (QSAR) models by adopting molecular descriptors to predict the TR binding activity were established based on a data set of TR ligands. The ...... hiện toàn bộ
Theoretical study on the kinetics and branching ratios of the gas phase reactions of 1, 1-Dichlorodimethylether (DCDME) with Cl atom
Structural Chemistry - Tập 24 - Trang 1621-1626 - 2013
Quantum mechanical calculations are carried out on the reactions of CH3OCHCl2 (DCDME) with Cl atom by means of DFT and couple cluster methods. The geometries of the reactants, products, and transition states involved in the reaction pathways are optimized at BHandHLYP level of theory using 6-311G(d,p) basis set. Transition states are searched on the potential energy surface involved during the rea...... hiện toàn bộ
Tổng hợp và cấu trúc tinh thể của diferrocenylmethoxyethylamine Dịch bởi AI
Structural Chemistry - Tập 17 - Trang 477-481 - 2006
Phản ứng của diethanolamine với diferrocenylmethyl carbonium (2) được tạo ra từ diferrocenylmethanol (1) khi xử lý với BF3 trong CH2Cl2 đã cung cấp tổng hợp hợp chất có tiêu đề diferrocenylmethoxyethylamine (3). Cấu trúc của 3 đã được xác định bằng phương pháp tán xạ tia X (XRD) với dữ liệu tinh thể: nhóm không gian đơn phương P21/n và a=5.8419(14) Å, b=13.572(3) Å, c=23.839(6) Å, α=90°, β=91.827(...... hiện toàn bộ
#Phản ứng hóa học; Diethanolamine; Diferrocenylmethyl carbonium; Cấu trúc tinh thể; Tán xạ tia X; Liên kết hydro
Electronically tuned molecular torsion balances via remote substituents: a stabilizing factor for S $$\cdots$$ O chalcogen bond
Structural Chemistry - - Trang 1-7 - 2023
Noncovalent interactions have an impact on the properties of condensed phases, solutions, and crystals. These interactions can occur between groups within a molecule (intra-) or between molecules (inter-). The current report examines a series of molecular balances as a quantitative method for evaluating the electronic effects of electron-donating (ED) and electron-withdrawing (EW) substituents in ...... hiện toàn bộ
Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: a computational case study
Structural Chemistry - Tập 19 - Trang 923-933 - 2008
It is frequently said that hydrogen bonds (HBs) are enhanced by ionic interactions and in this article we intend to determine the degree at which this reinforcement happens. Considering our interest in the Guanidine(neutral)/Guanidinium(cation) system and its particular nature, all the possible 1:1 complexes with the Chloride(anion)/Hydrochloric acid(neutral) system have been studied at different ...... hiện toàn bộ
The structure of astatine azide, AtN3—A theoretical study
Structural Chemistry - Tập 8 - Trang 421-423 - 1997
For the first time theoretical evidence for the experimentally hitherto unknown astatine azide, AtN3, the heaviest of all halogen azides, is presented. The structure and the vibrational data of AtN3 were computedab initio at RHF and electron-correlated MP2 levels of theory using a quasirelativistic (MWB) pseudopotential for astatine, where the basis functions for the valences andp electrons consis...... hiện toàn bộ
Three isostructural 3D supramolecules with p-thioacetatebenzoic acid ligand: syntheses, structure characterizations, and properties
Structural Chemistry - Tập 21 - Trang 1195-1201 - 2010
p-Thioacetatebenzoic acid (H2L) and a combination of N-donor ligand of 4,4′-bipyridine (4,4′-bipy) with metal(II) ions give rise to three 3D supramolecules of general formula [M(HL)2(4,4′-bipy)2(H2O)2] · H2O, M = CoII (1), ZnII (2), NiII (3), which were characterized by crystallographic methods. The crystals are isostructural and belong to the triclinic
...... hiện toàn bộ
Salts containing different amino acids: four types of salts with the sulfate anion
Structural Chemistry - Tập 34 - Trang 2185-2200 - 2023
In the present paper, we report crystal structures of four types ([A(1)H][A(2)H]Y, [A(1)H]3[A(2)H]Y2, A(1)H[A(2)H···A(2)]Y, and A(1)H[A(1)H···A(2)]Y) of mixed salts containing the sulfate anion (Y = SO42−) and amino acids A, i.e., sarcosine (Sar), dimethylglycine (DMG), betaine (Bet), β-alanine (β-Ala), and l-proline (l-Pro): (β-AlaH)(DMGH)SO4·2H2O (I), (β-AlaH)(BetH)SO4 (II), (β-AlaH)(l-ProH)SO4 ...... hiện toàn bộ
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