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65 results about "Structural isomer" patented technology

A structural isomer, or constitutional isomer (per IUPAC), is a type of isomer in which molecules with the same molecular formula have different bonding patterns and atomic organization, as opposed to stereoisomers, in which molecular bonds are always in the same order and only spatial arrangement differs. There are multiple synonyms for structural isomers.

Binary cluster structure optimizing method based on simulated annealing optimization algorithm

The invention discloses a binary cluster structure optimizing method based on a simulated annealing optimization algorithm. The method includes that step-by-step cooling of the solid annealing processis simulated to reach a lowest energy state so as to acquire a binary cluster global most stable structure; search space of the algorithm is effectively expanded by disturbing operation based on an annealing progress table; aiming at the problem that geometric structural isomer exists in binary cluster and the problem of position isomerism caused by difference in relative position of atoms different in type, a binary dynamic lattice point search method is adopted in the algorithm, so that speed at which one state is changed into another state during simulated annealing, a geometric structurewhich is more stable is acquired, and a local iteration search algorithm is utilized to solve the problem of position isomerism. A binary Lennard-Jones cluster potential function is taken as an evaluation function of the optimization algorithm, and efficiency of the algorithm is improved by combining global search of the simulated annealing algorithm, high-efficiency lattice point search and localiteration search so as to acquire a most stable binary cluster structure.
Owner:ANQING NORMAL UNIV

Preparation method and application of spiropyrane solid photostimulation-response compound

The invention provides a spiropyrane solid photostimulation-response compound. The molecular chemical formula of the compound is shown in a formula (I). The invention discloses a preparation method and application of the solid fluorescence stimulation-response compound containing spiropyrane and tetraphenyl ethylene. The spiropyrane is a common photostimulation-response molecule, reversible structural isomerization between the spiropyrane as a colorless closed ring body and merocyanine as a colored open ring body can be generated, and due to high molecule accumulation of the spiropyrane in a solid state, the above-mentioned isomerization cannot easily occur; the typical aggregation-induced emission phenomenon occurs on the tetraphenyl ethylene, and the tetraphenyl ethylene is large in volume and provides the free volume for the spiropyrane, so that the isomerization of the spiropyrane in the solid state is facilitated; spacers are introduced between the tetraphenyl ethylene and the spiropyrane, which is beneficial for improvement of the luminous efficiency of the spiropyrane. In this way, the solid photochromic fluorescent molecular switch material is provided and has wide application prospects in the fields of photoswitch molecular devices, anti-fake application, optical information storage and the like.
Owner:XIANGTAN UNIV

Two-dimensional metal organic framework nanosheet-based capillary gas chromatography column and preparation method and application thereof

The invention discloses a two-dimensional metal organic framework nanosheet-based capillary gas chromatography column and a preparation method and the application thereof. In an organic solvent, by taking zirconium tetrachloride as a metal source, taking 1,3,5-tri(4-carboxyphenyl)benzene as an organic ligand and taking at least one of formic acid, benzoic acid and p-aminobenzoic acid as an acid regulator, the metal and the organic ligand are self-assembled to form a nanosheet which is activated in vacuum, and then the inner wall of a capillary column is coated with the nanosheet to prepare thecapillary gas chromatography column, so that a substituted benzene isomer mixture can be efficiently separated to show unique para-isomer selectivity, which greatly improves the separation degree bycompared with a commercial column meta/para-substituted benzene structural isomer; baseline separation can be achieved for mixed straight-chain alkane and mixed benzene series; in addition, the nanosheet of a multilayer stack structure is an important reason for efficient separation of the isomers. The capillary gas chromatography column disclosed by the invention has excellent properties of wideapplication range, high selectivity, high thermal stability and the like.
Owner:NANJING NORMAL UNIVERSITY

Method of statistically analyzing protein peptide bond cis and trans structures

ActiveCN106503487AShow cisDisplay structureProteomicsGenomicsStructural chemistrySide chain
The invention relates to a method of statistically analyzing protein peptide bond cis and trans structures, and belongs to the fields of protein structure analysis, structure prediction and cis and trans configuration isomerism research. The method is mainly characterized in that protein peptide planar carbon, nitrogen and oxygen atoms are used for setting up a coordinate frame, the longitude and latitude angles, in the unit sphere, of the atoms to be inspected are calculated, and all the atoms to be inspected are projected to the unit sphere to obtain a three-dimensional statistic distribution diagram of the atoms to be inspected. The visual protein structure analysis method can effectively express difference in peptide bond cis and trans structures and disclose the distribution characteristics of the atoms in the peptide bond cis and trans structures. The method is more novel than the existing method based on the structural chemistry, is capable of analyzing the structural characteristics of any side chain atoms and visually expressing geometric structure characteristics of certain atom or certain kinds of atoms in protein and is of important significance in protein structure predicting, structure optimizing, structure constraining and cis and trans configuration isomerism analyzing.
Owner:BEIJING INSTITUTE OF TECHNOLOGYGY
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