296 research outputs found
Fusion process of Lennard-Jones clusters: global minima and magic numbers formation
We present a new theoretical framework for modelling the fusion process of
Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster
configuration, adding new atoms to the system and absorbing its energy at each
step, we find cluster growing paths up to the cluster sizes of up to 150 atoms.
We demonstrate that in this way all known global minima structures of the
LJ-clusters can be found. Our method provides an efficient tool for the
calculation and analysis of atomic cluster structure. With its use we justify
the magic number sequence for the clusters of noble gas atoms and compare it
with experimental observations. We report the striking correspondence of the
peaks in the dependence on cluster size of the second derivative of the binding
energy per atom calculated for the chain of LJ-clusters based on the
icosahedral symmetry with the peaks in the abundance mass spectra
experimentally measured for the clusters of noble gas atoms. Our method serves
an efficient alternative to the global optimization techniques based on the
Monte-Carlo simulations and it can be applied for the solution of a broad
variety of problems in which atomic cluster structure is important.Comment: 47 pages, MikTeX, 17 figure
Heroβs Journey in Korean Confucian Historiography: Biographies of Kim Yusin and Kungye in the Context of J . Campbellβs Monomyth
For the first time in Russian (and world) Korean studies, biographies of real historical characters are analyzed within the framework of the concept of monomyth (or hero's journey) coined by Joseph Campbell. Previously, such an approach was practiced only in the study of narrative prose. This paper focuses on practical evaluation of monomyth as a prism with regard to Confucian chronicles. Critical analysis of the text showed us to conclude that the concept of monomyth is quite suitable β with some reservations β for describing the historical narrative of the biographical section of the Confucian chronicle Samguk sagi (Historical Record of the Three Kingdoms). The research revealed life paths of the chosen hero, who embodies the ideal of a loyal subject, and his antagonist generally follow the three-part model proposed by Campbell (departure β initiation β return). This allows us to conclude that a powerful autochthonous Korean cultural stratum contributed to the formation of a specific syncretic worldview in Korea during the Three States and United Silla period (traditional dates: 1st century B.C. β 10th century A.D.), which integrated Confucianism, Buddhism and Taoism into a single system and was reflected in the official chronicle compiled in the 12th century. The Confucian historiographer's representation of these substrates (given a certain ability of these teachings to assimilate each other's concepts) was cemented by myth, which, together with the Confucian canon, set the principles of text organization, plot models, and ways of presenting historical events. The susceptibility of Korean Confucianism at this historical stage to mythology allowed mythological cosmology to integrate quite easily into the Confucian world-building narrative, and to deal with subjects that were previously considered taboo for Confucian ethics in classical Orientalism, such as the manifestations of the Oedipus complex. The interpretation of history as a moral and ethical drama brings official Confucian historiography closer to political myth in its modern interpretation and allows us to evaluate the historical text in a new way
OΠ±Π΅ΡΠ½Π΅Π½ΠΎ-ΡΠ°Π·Π½Π΅ ΠΠΠ Π₯-Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π½Ρ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ 5,17-Π±ΡΡ-(N-ΡoΠ»ΡΠ»iΠΌiΠ½oΠΌeΡΠΈΠ»)-25,27-Π΄ΠΈΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΡΠΊΡ[4]aΡΠ΅Π½Ρ Π· Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΠΌΠΈ ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΠΈΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡΠ°ΠΌΠΈ
The Host-Guest complexation of 5,17-bis-(N-tolyliminomethyl)-25,27-dipropoxycalix[4]arene with a number of aromatic carboxylic acids has been studied by reversed-phase high-performance liquid chromatography. The mobile phase was acetonitrile-water (80/20, v/v) with addition of 0.1% formic acid. The column was LiChrosorb RP 18, the UV detector operated at Ξ» = 254 nm and at 26Β°C. The main chromatographic characteristics (retention time t[sub]R[/sub] and capacity factor kβ) of the aromatic carboxylic acids have been determined. The lipophilicity values of log P of carboxylic acids, as well as the binding constants K[sub]A[/sub] (387-941 M[sup]-1[/sup]) and Gibbs free energies βG (-14.74 β -16.94 kJ/mol) of the calixarene complexes with aromatic carboxylic acids have been calculated. The molecular modelling (Hyper Chem, version 8.0) of the calixarene complexes has revealed the presence of hydrogen bonds between carboxylic groups of the acids and nitrogen atoms of imino groups at the upper rim or oxygen atoms of hydroxyl groups at the lower rim of the calixarene macrocycle. The inο¬ uence of log P lipophilicity of acids on K[sub]A[/sub] values of the calixarene complexes has been assessed. The linear dependence of the binding constants on the acid lipophilicity indicates a signiο¬ cant role of solvophobic interactions on the complexation process. The relationship between supramolecular (K[sub]A[/sub]) and physicochemical (molecular weight, log P, pKa) characteristics of acids has been found. The binding constants K[sub]A[/sub] of the complexes increase with increase of their molecular weight and log P values.ΠΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠΎΠ±ΡΠ°Π·ΠΎΠ²Π°Π½ΠΈΠ΅ ΡΠΈΠΏΠ° ΠΠΎΡΡΡ-Π₯ΠΎΠ·ΡΠΈΠ½ 5,17-Π±ΠΈΡ-(N-ΡΠΎΠ»ΠΈΠ»ΠΈΠΌΠΈΠ½ΠΎΠΌΠ΅ΡΠΈΠ»)-25,27-Π΄ΠΈΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΠΈΠΊΡ[4]aΡΠ΅Π½Π° Ρ Π½Π΅ΠΊΠΎΡΠΎΡΡΠΌΠΈ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΠΌΠΈ ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΡΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡΠ°ΠΌΠΈ ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΎ ΠΌΠ΅ΡΠΎΠ΄ΠΎΠΌ ΠΎΠ±ΡΠ°ΡΠ΅Π½Π½ΠΎ-ΡΠ°Π·Π½ΠΎΠΉ Π²ΡΡΠΎΠΊΠΎΡΡΡΠ΅ΠΊΡΠΈΠ²Π½ΠΎΠΉ ΠΆΠΈΠ΄ΠΊΠΎΡΡΠ½ΠΎΠΉ Ρ
ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΠΈΠΈ. ΠΠΎΠ΄Π²ΠΈΠΆΠ½Π°Ρ ΡΠ°Π·Π° β Π°ΡΠ΅ΡΠΎΠ½ΠΈΡΡΠΈΠ»-Π²ΠΎΠ΄Π°, (80/20, ΠΏΠΎ ΠΎΠ±ΡΠ΅ΠΌΡ) Ρ Π΄ΠΎΠ±Π°Π²ΠΊΠΎΠΉ 0,1% ΠΌΡΡΠ°Π²ΡΠΈΠ½ΠΎΠΉ ΠΊΠΈΡΠ»ΠΎΡΡ. ΠΠΎΠ»ΠΎΠ½ΠΊΠ° β LiChrosorb RP 18, Π£Π€ Π΄Π΅ΡΠ΅ΠΊΡΠΎΡ ΡΠ°Π±ΠΎΡΠ°Π» ΠΏΡΠΈ Π΄Π»ΠΈΠ½Π΅ Π²ΠΎΠ»Π½Ρ Ξ» = 254 Π½ΠΌ ΠΈ ΡΠ΅ΠΌΠΏΠ΅ΡΠ°ΡΡΡΠ΅ 26Β°C. ΠΠΏΡΠ΅Π΄Π΅Π»Π΅Π½Ρ ΠΎΡΠ½ΠΎΠ²Π½ΡΠ΅ Ρ
ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΠ΅ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΈΡΡΠΈΠΊΠΈ (Π²ΡΠ΅ΠΌΡ ΡΠ΄Π΅ΡΠΆΠΈΠ²Π°Π½ΠΈΡ t[sub]R [/sub]ΠΈ ΠΊΠΎΡΡΡΠΈΡΠΈΠ΅Π½Ρ Π΅ΠΌΠΊΠΎΡΡΠΈ kβ) Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΡ
ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΡΡ
ΠΊΠΈΡΠ»ΠΎΡ. PΠ°ΡΡΡΠΈΡΠ°Π½Ρ Π·Π½Π°ΡΠ΅Π½ΠΈΡ Π»ΠΈΠΏΠΎΡΠΈΠ»ΡΠ½ΠΎΡΡΠΈ log P ΠΊΠΈΡΠ»ΠΎΡ, Π° ΡΠ°ΠΊΠΆΠ΅ Π·Π½Π°ΡΠ΅Π½ΠΈΡ ΠΊΠΎΠ½ΡΡΠ°Π½Ρ ΡΠ²ΡΠ·ΡΠ²Π°Π½ΠΈΡ K[sub]A[/sub] (387-941 Π[sup]-1[/sup]) ΠΈ ΡΠ²ΠΎΠ±ΠΎΠ΄Π½ΡΡ
ΡΠ½Π΅ΡΠ³ΠΈΠΉ ΠΠΈΠ±Π±ΡΠ° ΞG (-14.74 β -16.94 kJ/mol) ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π° Ρ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΠΌΠΈ ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΡΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡΠ°ΠΌΠΈ. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠ΅ ΠΌΠΎΠ΄Π΅Π»ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅ (Hyper Chem, Π²Π΅ΡΡΠΈΡ 8.0) ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΡΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² ΠΏΠΎΠΊΠ°Π·Π°Π»ΠΎ ΠΏΡΠΈΡΡΡΡΡΠ²ΠΈΠ΅ Π²ΠΎΠ΄ΠΎΡΠΎΠ΄Π½ΡΡ
ΡΠ²ΡΠ·Π΅ΠΉ ΠΌΠ΅ΠΆΠ΄Ρ ΠΊΠ°ΡΠ±ΠΎΠΊΡΠΈΠ»ΡΠ½ΡΠΌΠΈ Π³ΡΡΠΏΠΏΠ°ΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡ ΠΈ Π°ΡΠΎΠΌΠ°ΠΌΠΈ Π°Π·ΠΎΡΠ° ΠΈΠΌΠΈΠ½ΠΎ-Π³ΡΡΠΏΠΏ Π½Π° Π²Π΅ΡΡ
Π½Π΅ΠΌ ΠΎΠ±ΠΎΠ΄Π΅ ΠΈΠ»ΠΈ Π°ΡΠΎΠΌΠ°ΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡΠΎΠ΄Π° Π³ΠΈΠ΄ΡΠΎΠΊΡΠΈΠ»ΡΠ½ΡΡ
Π³ΡΡΠΏΠΏ Π½Π° Π½ΠΈΠΆΠ½Π΅ΠΌ ΠΎΠ±ΠΎΠ΄Π΅ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΠΎΠ³ΠΎ ΠΌΠ°ΠΊΡΠΎΡΠΈΠΊΠ»Π°. OΡΠ΅Π½Π΅Π½ΠΎ Π²Π»ΠΈΡΠ½ΠΈΠ΅ Π»ΠΈΠΏΠΎΡΠΈΠ»ΡΠ½ΠΎΡΡΠΈ log P ΠΊΠΈΡΠ»ΠΎΡ Π½Π° Π·Π½Π°ΡΠ΅Π½ΠΈΡ K[sub]A[/sub] ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΡΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ². ΠΠΈΠ½Π΅ΠΉΠ½Π°Ρ Π·Π°Π²ΠΈΡΠΈΠΌΠΎΡΡΡ ΠΊΠΎΠ½ΡΡΠ°Π½Ρ ΡΠ²ΡΠ·ΡΠ²Π°Π½ΠΈΡ ΠΠ ΠΎΡ Π»ΠΈΠΏΠΎΡΠΈΠ»ΡΠ½ΠΎΡΡΠΈ ΠΊΠΈΡΠ»ΠΎΡ ΡΠ²ΠΈΠ΄Π΅ΡΠ΅Π»ΡΡΡΠ²ΡΠ΅Ρ ΠΎ ΡΡΡΠ΅ΡΡΠ²Π΅Π½Π½ΠΎΠΉ ΡΠΎΠ»ΠΈ ΡΠΎΠ»ΡΠ²ΠΎΡΠΎΠ±Π½ΡΡ
Π²Π·Π°ΠΈΠΌΠΎΠ΄Π΅ΠΉΡΡΠ²ΠΈΠΉ Π² ΠΏΡΠΎΡΠ΅ΡΡΠ΅ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠΎΠ±ΡΠ°Π·ΠΎΠ²Π°Π½ΠΈΡ. Π£ΡΡΠ°Π½ΠΎΠ²Π»Π΅Π½Π° Π²Π·Π°ΠΈΠΌΠΎΡΠ²ΡΠ·Ρ ΠΌΠ΅ΠΆΠ΄Ρ ΡΡΠΏΡΠ°ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΡΠΌΠΈ (K[sub]A[/sub]) ΠΈ ΡΠΈΠ·ΠΈΠΊΠΎ-Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΌΠΈ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΈΡΡΠΈΠΊΠ°ΠΌΠΈ (ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½Π°Ρ ΠΌΠ°ΡΡΠ°, log P) ΠΊΠΈΡΠ»ΠΎΡ. ΠΠΎΠ½ΡΡΠ°Π½ΡΡ ΡΠ²ΡΠ·ΡΠ²Π°Π½ΠΈΡ K[sub]A[/sub] ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² ΡΠ°ΡΡΡΡ Ρ ΡΠ²Π΅Π»ΠΈΡΠ΅Π½ΠΈΠ΅ΠΌ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠΉ ΠΌΠ°ΡΡΡ ΠΊΠΈΡΠ»ΠΎΡ ΠΈ ΠΏΠΎΠ²ΡΡΠ΅Π½ΠΈΠ΅ΠΌ Π·Π½Π°ΡΠ΅Π½ΠΈΠΉ ΠΈΡ
Π»ΠΈΠΏΠΎΡΠΈΠ»ΡΠ½ΠΎΡΡΠΈ log P.ΠΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ ΡΠΈΠΏΡ ΠΡΡΡΡ-ΠΠΎΡΠΏΠΎΠ΄Π°Ρ 5,17-Π±ΡΡ-(N-ΡΠΎΠ»ΡΠ»ΡΠΌΡΠ½ΠΎΠΌΠ΅ΡΠΈΠ»)-25,27-Π΄ΠΈΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΡΠΊΡ[4]aΡΠ΅Π½Ρ Π· Π½ΠΈΠ·ΠΊΠΎΡ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΡ
ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΠΈΡ
ΠΊΠΈΡΠ»ΠΎΡ Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½ΠΎ ΠΌΠ΅ΡΠΎΠ΄ΠΎΠΌ ΠΎΠ±Π΅ΡΠ½Π΅Π½ΠΎ-ΡΠ°Π·Π½ΠΎΡ Π²ΠΈΡΠΎΠΊΠΎΠ΅ΡΠ΅ΠΊΡΠΈΠ²Π½ΠΎΡ ΡΡΠ΄ΠΈΠ½Π½ΠΎΡ Ρ
ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΡΡ. Π ΡΡ
ΠΎΠΌΠ° ΡΠ°Π·Π° β Π°ΡΠ΅ΡΠΎΠ½ΡΡΡΠΈΠ»-Π²ΠΎΠ΄Π°, (80/20, Π·Π° ΠΎΠ±βΡΠΌΠΎΠΌ) Π· Π΄ΠΎΠ΄Π°Π²Π°Π½Π½ΡΠΌ 0,1% ΠΌΡΡΠ°ΡΠΈΠ½ΠΎΡ ΠΊΠΈΡΠ»ΠΎΡΠΈ. ΠΠΎΠ»ΠΎΠ½ΠΊΠ° β LiChrosorb RP 18, Π£Π€ Π΄Π΅ΡΠ΅ΠΊΡΠΎΡ ΠΏΡΠ°ΡΡΠ²Π°Π² ΠΏΡΠΈ Π΄ΠΎΠ²ΠΆΠΈΠ½Ρ Ρ
Π²ΠΈΠ»Ρ Ξ» = 254 Π½ΠΌ Π·Π° ΡΠ΅ΠΌΠΏΠ΅ΡΠ°ΡΡΡΠΈ 26Β°C. ΠΠΈΠ·Π½Π°ΡΠ΅Π½Ρ ΠΎΡΠ½ΠΎΠ²Π½Ρ Ρ
ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΡΡΠ½Ρ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΈΡΡΠΈΠΊΠΈ (ΡΠ°Ρ ΡΡΡΠΈΠΌΠ°Π½Π½Ρ t[sub]R[/sub] ΡΠ° ΠΊΠΎΠ΅ΡΡΡΡΡΠ½Ρ ΡΠΌΠΊΠΎΡΡΡ kβ) ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΠΈΡ
ΠΊΠΈΡΠ»ΠΎΡ. PΠΎΠ·ΡΠ°Ρ
ΠΎΠ²Π°Π½Ρ Π·Π½Π°ΡΠ΅Π½Π½Ρ Π»ΡΠΏΠΎΡΡΠ»ΡΠ½ΠΎΡΡΡ log P ΠΊΠΈΡΠ»ΠΎΡ, Π° ΡΠ°ΠΊΠΎΠΆ Π·Π½Π°ΡΠ΅Π½Π½Ρ ΠΊΠΎΠ½ΡΡΠ°Π½Ρ Π·Π²βΡΠ·ΡΠ²Π°Π½Π½Ρ K[sub]A[/sub] (387-941 Π[sup]-1[/sup]) ΡΠ° Π²ΡΠ»ΡΠ½ΠΈΡ
Π΅Π½Π΅ΡΠ³ΡΠΉ ΠΡΠ±ΡΠ° ΞG (-14.74 β -16.94 kJ/mol) ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ Π· Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΠΌΠΈ ΠΊΠ°ΡΠ±ΠΎΠ½ΠΎΠ²ΠΈΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡΠ°ΠΌΠΈ. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½Π΅ ΠΌΠΎΠ΄Π΅Π»ΡΠ²Π°Π½Π½Ρ (Hyper Chem, Π²Π΅ΡΡΡΡ 8.0) ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΠΈΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² Π²ΠΊΠ°Π·Π°Π»ΠΎ Π½Π° ΠΏΡΠΈΡΡΡΠ½ΡΡΡΡ Π²ΠΎΠ΄Π½Π΅Π²ΠΈΡ
Π·Π²βΡΠ·ΠΊΡΠ² ΠΌΡΠΆ ΠΊΠ°ΡΠ±ΠΎΠΊΡΠΈΠ»ΡΠ½ΠΈΠΌΠΈ Π³ΡΡΠΏΠ°ΠΌΠΈ ΠΊΠΈΡΠ»ΠΎΡ ΡΠ° Π°ΡΠΎΠΌΠ°ΠΌΠΈ Π°Π·ΠΎΡΡ ΡΠΌΡΠ½ΠΎ-Π³ΡΡΠΏ Π½Π° Π²Π΅ΡΡ
Π½ΡΠΎΠΌΡ Π²ΡΠ½ΡΡ Π°Π±ΠΎ Π°ΡΠΎΠΌΠ°ΠΌΠΈ ΠΊΠΈΡΠ½Ρ Π³ΡΠ΄ΡΠΎΠΊΡΠΈΠ»ΡΠ½ΠΈΡ
Π³ΡΡΠΏ Π½Π° Π½ΠΈΠΆΠ½ΡΠΎΠΌΡ Π²ΡΠ½ΡΡ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΠΎΠ³ΠΎ ΠΌΠ°ΠΊΡΠΎΡΠΈΠΊΠ»Ρ. OΡΡΠ½Π΅Π½ΠΎ Π²ΠΏΠ»ΠΈΠ² Π»ΡΠΏΠΎΡΡΠ»ΡΠ½ΠΎΡΡΡ log P ΠΊΠΈΡΠ»ΠΎΡ Π½Π° Π·Π½Π°ΡΠ΅Π½Π½Ρ K[sub]A[/sub] ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΠΈΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ². ΠΡΠ½ΡΠΉΠ½Π° Π·Π°Π»Π΅ΠΆΠ½ΡΡΡΡ ΠΊΠΎΠ½ΡΡΠ°Π½Ρ Π·Π²βΡΠ·ΡΠ²Π°Π½Π½Ρ ΠΠ Π²ΡΠ΄ Π»ΡΠΏΠΎΡΡΠ»ΡΠ½ΠΎΡΡΡ ΠΊΠΈΡΠ»ΠΎΡ Π²ΠΊΠ°Π·ΡΡ Π½Π° ΡΡΡΡΡΠ²Ρ ΡΠΎΠ»Ρ ΡΠΎΠ»ΡΠ²ΠΎΡΠΎΠ±Π½ΠΈΡ
Π²Π·Π°ΡΠΌΠΎΠ΄ΡΠΉ Ρ ΠΏΡΠΎΡΠ΅ΡΡ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ. ΠΡΡΠ°Π½ΠΎΠ²Π»Π΅Π½ΠΎ Π²Π·Π°ΡΠΌΠΎΠ·Π²βΡΠ·ΠΎΠΊ ΠΌΡΠΆ ΡΡΠΏΡΠ°ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΈΠΌΠΈ (K[sub]A[/sub]) ΡΠ° ΡΡΠ·ΠΈΠΊΠΎ-Ρ
ΡΠΌΡΡΠ½ΠΈΠΌΠΈ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΈΡΡΠΈΠΊΠ°ΠΌΠΈ (ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½Π° ΠΌΠ°ΡΠ°, log P) ΠΊΠΈΡΠ»ΠΎΡ. ΠΠΎΠ½ΡΡΠ°Π½ΡΠΈ Π·Π²βΡΠ·ΡΠ²Π°Π½Π½Ρ K[sub]A[/sub] ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² Π·ΡΠΎΡΡΠ°ΡΡΡ Π·Ρ Π·Π±ΡΠ»ΡΡΠ΅Π½Π½ΡΠΌ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΡ ΠΌΠ°ΡΠΈ ΠΊΠΈΡΠ»ΠΎΡ ΡΠ° ΡΡ
Π»ΡΠΏΠΎΡΡΠ»ΡΠ½ΠΎΡΡΡ log P
Π₯ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΡΡΠ½Π΅ Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π½Ρ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ ΡΡΠ½ΠΊΡΡΠΎΠ½Π°Π»ΡΠ·ΠΎΠ²Π°Π½ΠΈΡ ΠΊΠ°Π»ΡΠΊΡ[4,8]Π°ΡΠ΅Π½ΡΠ² Π· Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΠΌΠΈ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄Π°ΠΌΠΈ
Aim. To study the Host-Guest complexation of octakis(diphenoxyphosphoryloxy)-tetramethylcalix[4]resorcinarene (PRA), 5,17-bis(N-tolyl-iminomethyl)-25,27-dipropoxycalix[4]arene (IC4A), 5,11,17,23-tetrakis(diisopropoxyphosphonyl)-25,26,27,28-tetra-propoxycalix[4]arene (PC4A) and oktakis(diethoxyphosphoryloxy)-tert-butylcalix[8]arene (PC8A)with benzaldehyde, salicylaldehyde, p-anisaldehyde, and veratraldehyde by RP HPLC and molecular modeling methods. Results and discussion. The stability constants of Host-Guest complexes (KA = 57 M-1 β 1649 M-1) strongly depend on the calixarene structure and the aromatic aldehyde nature. The enhancement of the complexing properties of calixarenes is observed in the row of PRA < IC4A < PC4A < PC8A. The volume of the calixarene molecular cavity plays the most important role in binding of aldehydes.Experimental part. The stability constants of calixarene complexes with aldehydes were determined by RP HPLC method in acetonitrile-water (80 : 20, v/v) solution. The RP HPLC analysis was performed using a LiChrosorb RP-18 column. Molecular modeling of calixarene complexes was carried out using a Hyper Chem 8.0 program. Conclusions.The Host-Guest complexation data can be used as a useful tool in design of calixarene based sensor devices for determination of the aromatic aldehydes in air or preparation of chromatographic phases for analysis of aldehydes in solutions.Π¦Π΅Π»Ρ. Π ΡΠ°Π±ΠΎΡΠ΅ ΠΌΠ΅ΡΠΎΠ΄Π°ΠΌΠΈ ΠΠ€ ΠΠΠΠ₯ ΠΈ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠ³ΠΎ ΠΌΠΎΠ΄Π΅Π»ΠΈΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ·ΡΡΠ΅Π½ΠΎ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠΎΠ±ΡΠ°Π·ΠΎΠ²Π°Π½ΠΈΠ΅ ΡΠΈΠΏΠ° Π₯ΠΎΠ·ΡΠΈΠ½-ΠΠΎΡΡΡ ΠΎΠΊΡΠ°ΠΊΠΈΡ(Π΄ΠΈΡΠ΅Π½ΠΎΠΊΡΠΈΡΠΎΡΡΠΎΡΠΈΠ»ΠΎΠΊΡΠΈ)-ΡΠ΅ΡΡΠ°ΠΌΠ΅ΡΠΈΠ»ΠΊΠ°Π»ΠΈΠΊΡ[4]ΡΠ΅Π·ΠΎΡΡΠΈΠ½Π°ΡΠ΅Π½Π° (PRA), 5,17-Π±ΠΈΡ(N-ΡΠΎΠ»ΠΈΠ»-ΠΈΠΌΠΈΠ½ΠΎΠΌΠ΅ΡΠΈΠ»)-25,27-Π΄ΠΈΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΠΈΠΊΡ[4]Π°ΡΠ΅Π½Π° (IC4A), 5,11,17,23-ΡΠ΅ΡΡΠ°ΠΊΠΈΡ(Π΄ΠΈΠΈΠ·ΠΎΠΏΡΠΎΠΏΠΎΠΊΡΠΈΡΠΎΡΡΠΎΠ½ΠΈΠ»)-25,26,27,28-ΡΠ΅ΡΡΠ°ΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΠΈΠΊΡ[4]Π°ΡΠ΅Π½Π° (PC4A) ΠΈ ΠΎΠΊΡΠ°ΠΊΠΈΡ(Π΄ΠΈΡΡΠΎΠΊΡΠΈΡΠΎΡΡΠΎΡΠΈΠ»ΠΎΠΊΡΠΈ)-ΡΡΠ΅Ρ-Π±ΡΡΠΈΠ»ΠΊΠ°Π»ΠΈΠΊΡ[8]Π°ΡΠ΅Π½Π° (PC8A) Ρ Π±Π΅Π½Π·Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠΌ, ΡΠ°Π»ΠΈΡΠΈΠ»ΠΎΠ²ΡΠΌ Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠΌ, ΠΏ-Π°Π½ΠΈΡΠΎΠ²ΡΠΌ Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠΌ ΠΈ Π²Π΅ΡΠ°ΡΡΠΎΠ²ΡΠΌ Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠΌ.Π Π΅Π·ΡΠ»ΡΡΠ°ΡΡ ΠΈ ΠΈΡ
ΠΎΠ±ΡΡΠΆΠ΄Π΅Π½ΠΈΠ΅. ΠΠΎΠ½ΡΡΠ°Π½ΡΡ ΡΡΡΠΎΠΉΡΠΈΠ²ΠΎΡΡΠΈ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² Π₯ΠΎΠ·ΡΠΈΠ½-ΠΠΎΡΡΡ (ΠΠ = 57 Π-1 β 1649 Π-1) Π² Π·Π½Π°ΡΠΈΡΠ΅Π»ΡΠ½ΠΎΠΉ ΡΡΠ΅ΠΏΠ΅Π½ΠΈ Π·Π°Π²ΠΈΡΡΡ ΠΎΡ ΡΡΡΡΠΊΡΡΡΡ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π° ΠΈ ΠΏΡΠΈΡΠΎΠ΄Ρ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΎΠ³ΠΎ Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄Π°. ΠΠΎΠ²ΡΡΠ΅Π½ΠΈΠ΅ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠΎΠ±ΡΠ°Π·ΡΡΡΠΈΡ
ΡΠ²ΠΎΠΉΡΡΠ² ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠ² Π½Π°Π±Π»ΡΠ΄Π°Π΅ΡΡΡ Π² ΡΡΠ΄Ρ PRA < IC4A < PC4A < PC8A. ΠΠ°ΠΈΠ±ΠΎΠ»Π΅Π΅ Π²Π°ΠΆΠ½ΡΡ ΡΠΎΠ»Ρ Π² ΡΠ²ΡΠ·ΡΠ²Π°Π½ΠΈΠΈ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΡ
Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠ² ΠΈΠ³ΡΠ°Π΅Ρ ΠΎΠ±ΡΠ΅ΠΌ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠΉ ΠΏΠΎΠ»ΠΎΡΡΠΈ ΡΡΠ½ΠΊΡΠΈΠΎΠ½Π°Π»ΠΈΠ·ΠΎΠ²Π°Π½Π½ΠΎΠ³ΠΎ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π°.ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Π°Ρ ΡΠ°ΡΡΡ. ΠΠΎΠ½ΡΡΠ°Π½ΡΡ ΡΡΡΠΎΠΉΡΠΈΠ²ΠΎΡΡΠΈ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΡΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² Ρ Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄Π°ΠΌΠΈ ΠΎΠΏΡΠ΅Π΄Π΅Π»ΡΠ»ΠΈ ΠΌΠ΅ΡΠΎΠ΄ΠΎΠΌ ΠΠ€ ΠΠΠΠ₯ Π² ΡΠ°ΡΡΠ²ΠΎΡΠ΅ Π°ΡΠ΅ΡΠΎΠ½ΠΈΡΡΠΈΠ»-Π²ΠΎΠ΄Π° (80 : 20, ΠΏΠΎ ΠΎΠ±ΡΠ΅ΠΌΡ). ΠΠ€ ΠΠΠΠ₯ Π°Π½Π°Π»ΠΈΠ· ΠΏΡΠΎΠ²ΠΎΠ΄ΠΈΠ»ΠΈ Ρ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½ΠΈΠ΅ΠΌ ΠΊΠΎΠ»ΠΎΠ½ΠΊΠΈ LiChrosorb RP-18. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠ΅ ΠΌΠΎΠ΄Π΅Π»ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π° ΠΎΡΡΡΠ΅ΡΡΠ²Π»ΡΠ»ΠΈ Ρ ΠΏΠΎΠΌΠΎΡΡΡ ΠΏΡΠΎΠ³ΡΠ°ΠΌΠΌΡ Hyper Chem, Π²Π΅ΡΡΠΈΡ 8.0.ΠΡΠ²ΠΎΠ΄Ρ. ΠΠΎΠ»ΡΡΠ΅Π½Π½ΡΠ΅ ΡΠ΅Π·ΡΠ»ΡΡΠ°ΡΡ ΠΏΠΎ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠΎΠ±ΡΠ°Π·ΠΎΠ²Π°Π½ΠΈΡ ΡΡΠ½ΠΊΡΠΈΠΎΠ½Π°Π»ΠΈΠ·ΠΎΠ²Π°Π½Π½ΡΡ
ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠ² ΠΌΠΎΠ³ΡΡ Π±ΡΡΡ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½Ρ ΠΏΡΠΈ ΡΠΎΠ·ΡΠ°Π±ΠΎΡΠΊΠ΅ ΡΠ΅Π½ΡΠΎΡΠ½ΡΡ
ΡΡΡΡΠΎΠΉΡΡΠ² Π΄Π»Ρ ΠΎΠΏΡΠ΅Π΄Π΅Π»Π΅Π½ΠΈΡ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΡ
Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠ² Π² Π²ΠΎΠ·Π΄ΡΡ
Π΅, Π° ΡΠ°ΠΊΠΆΠ΅ ΠΏΡΠΈ ΠΈΠ·Π³ΠΎΡΠΎΠ²Π»Π΅Π½ΠΈΠΈ Ρ
ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΡ
ΡΠ°Π· Π΄Π»Ρ Π°Π½Π°Π»ΠΈΠ·Π° Π°Π»ΡΠ΄Π΅Π³ΠΈΠ΄ΠΎΠ² Π² ΡΠ°ΡΡΠ²ΠΎΡΠ°Ρ
.ΠΠ΅ΡΠ°. Π£ ΡΠΎΠ±ΠΎΡΡ ΠΌΠ΅ΡΠΎΠ΄Π°ΠΌΠΈ ΠΠ€ ΠΠΠ Π₯ Ρ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠ³ΠΎ ΠΌΠΎΠ΄Π΅Π»ΡΠ²Π°Π½Π½Ρ Π²ΠΈΠ²ΡΠ΅Π½ΠΎ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ ΡΠΈΠΏΡ ΠΠΎΡΠΏΠΎΠ΄Π°Ρ-ΠΡΡΡΡ ΠΎΠΊΡΠ°ΠΊΡΡ(Π΄ΠΈΡΠ΅Π½ΠΎΠΊΡΠΈΡΠΎΡΡΠΎΡΠΈΠ»ΠΎΠΊΡΠΈ)-ΡΠ΅ΡΡΠ°ΠΌΠ΅ΡΠΈΠ»ΠΊΠ°Π»ΡΠΊΡ[4]ΡΠ΅Π·ΠΎΡΡΠΈΠ½Π°ΡΠ΅Π½Ρ (PRA), 5,17-Π±ΡΡ(N-ΡΠΎΠ»ΡΠ»-ΡΠΌΡΠ½ΠΎΠΌΠ΅ΡΠΈΠ»)-25,27-Π΄ΠΈΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΡΠΊΡ[4]Π°ΡΠ΅Π½Ρ (IC4A), 5,11,17,23-ΡΠ΅ΡΡΠ°ΠΊΡΡ(Π΄ΡΡΠ·ΠΎΠΏΡΠΎΠΏΠΎΠΊΡΠΈΡΠΎΡΡΠΎΠ½ΡΠ»)-25,26,27,28-ΡΠ΅ΡΡΠ°ΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΡΠΊΡ[4]Π°ΡΠ΅Π½Ρ (PC4A) Ρ ΠΎΠΊΡΠ°ΠΊΡΡ(Π΄ΡΠ΅ΡΠΎΠΊΡΠΈΡΠΎΡΡΠΎΡΠΈΠ»ΠΎΠΊΡΠΈ)-ΡΡΠ΅Ρ-Π±ΡΡΠΈΠ»ΠΊΠ°Π»ΡΠΊΡ[8]Π°ΡΠ΅Π½Ρ (PC8A) Π· Π±Π΅Π½Π·Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΠΎΠΌ, ΡΠ°Π»ΡΡΠΈΠ»ΠΎΠ²ΠΈΠΌ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΠΎΠΌ, ΠΏ-Π°Π½ΡΡΠΎΠ²ΠΈΠΌ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΠΎΠΌ Ρ Π²Π΅ΡΠ°ΡΡΠΎΠ²ΠΈΠΌ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΠΎΠΌ.Π Π΅Π·ΡΠ»ΡΡΠ°ΡΠΈ ΡΠ° ΡΡ
ΠΎΠ±Π³ΠΎΠ²ΠΎΡΠ΅Π½Π½Ρ. ΠΠΎΠ½ΡΡΠ°Π½ΡΠΈ ΡΡΡΠΉΠΊΠΎΡΡΡ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² ΠΠΎΡΠΏΠΎΠ΄Π°Ρ-ΠΡΡΡΡ (ΠΠ = 57 Π-1 β 1649 Π-1) Π·Π½Π°ΡΠ½ΠΎΡ ΠΌΡΡΠΎΡ Π·Π°Π»Π΅ΠΆΠ°ΡΡ Π²ΡΠ΄ ΡΡΡΡΠΊΡΡΡΠΈ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ Ρ ΠΏΡΠΈΡΠΎΠ΄ΠΈ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΎΠ³ΠΎ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄Ρ. ΠΠ±ΡΠ»ΡΡΠ΅Π½Π½Ρ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΡΠ²Π°Π»ΡΠ½ΠΈΡ
Π²Π»Π°ΡΡΠΈΠ²ΠΎΡΡΠ΅ΠΉ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΡΠ² ΡΠΏΠΎΡΡΠ΅ΡΡΠ³Π°ΡΡΡΡΡ Π² ΡΡΠ΄Ρ PRA < IC4A < PC4A < PC8A. ΠΠ°ΠΉΠ±ΡΠ»ΡΡ Π²Π°ΠΆΠ»ΠΈΠ²Ρ ΡΠΎΠ»Ρ Ρ Π·Π²βΡΠ·ΡΠ²Π°Π½Π½Ρ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΡΠ² Π²ΡΠ΄ΡΠ³ΡΠ°Ρ ΠΎΠ±βΡΠΌ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΡ ΠΏΠΎΡΠΎΠΆΠ½ΠΈΠ½ΠΈ ΡΡΠ½ΠΊΡΡΠΎΠ½Π°Π»ΡΠ·ΠΎΠ²Π°Π½ΠΎΠ³ΠΎ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ.ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Π° ΡΠ°ΡΡΠΈΠ½Π°. ΠΠΎΠ½ΡΡΠ°Π½ΡΠΈ ΡΡΡΠΉΠΊΠΎΡΡΡ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΠΈΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² Π· Π°Π»ΡΠ΄Π΅Π³ΡΠ΄Π°ΠΌΠΈ Π²ΠΈΠ·Π½Π°ΡΠ°Π»ΠΈ ΠΌΠ΅ΡΠΎΠ΄ΠΎΠΌ ΠΠ€ ΠΠΠ Π₯ Ρ ΡΠΎΠ·ΡΠΈΠ½Ρ Π°ΡΠ΅ΡΠΎΠ½ΡΡΡΠΈΠ»-Π²ΠΎΠ΄Π° (80 : 20, Π·Π° ΠΎΠ±βΡΠΌΠΎΠΌ). ΠΠ€ ΠΠΠ Π₯ Π°Π½Π°Π»ΡΠ· ΠΏΡΠΎΠ²ΠΎΠ΄ΠΈΠ»ΠΈ Π· Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Π½ΡΠΌ ΠΊΠΎΠ»ΠΎΠ½ΠΊΠΈ LiChrosorb RP-18. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½Π΅ ΠΌΠΎΠ΄Π΅Π»ΡΠ²Π°Π½Π½Ρ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ Π·Π΄ΡΠΉΡΠ½ΡΠ²Π°Π»ΠΈ Π·Π° ΠΏΡΠΎΠ³ΡΠ°ΠΌΠΎΡ Hyper Chem, Π²Π΅ΡΡΡΡ 8.0.ΠΠΈΡΠ½ΠΎΠ²ΠΊΠΈ. ΠΡΡΠΈΠΌΠ°Π½Ρ ΡΠ΅Π·ΡΠ»ΡΡΠ°ΡΠΈ Π· ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ ΡΡΠ½ΠΊΡΡΠΎΠ½Π°Π»ΡΠ·ΠΎΠ²Π°Π½ΠΈΡ
ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΡΠ² ΠΌΠΎΠΆΡΡΡ Π±ΡΡΠΈ Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Ρ ΡΠΊ ΡΠ½ΡΡΡΡΠΌΠ΅Π½Ρ Ρ ΡΠΎΠ·ΡΠΎΠ±ΡΡ ΡΠ΅Π½ΡΠΎΡΠ½ΠΈΡ
ΠΏΡΠΈΡΡΡΠΎΡΠ² Π½Π° ΠΎΡΠ½ΠΎΠ²Ρ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ Π΄Π»Ρ Π²ΠΈΠ·Π½Π°ΡΠ΅Π½Π½Ρ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΡΠ² Ρ ΠΏΠΎΠ²ΡΡΡΡ, Π° ΡΠ°ΠΊΠΎΠΆ Ρ Π²ΠΈΠ³ΠΎΡΠΎΠ²Π»Π΅Π½Π½Ρ Ρ
ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΡΡΠ½ΠΈΡ
ΡΠ°Π· Π΄Π»Ρ Π°Π½Π°Π»ΡΠ·Ρ Π°Π»ΡΠ΄Π΅Π³ΡΠ΄ΡΠ² Ρ ΡΠΎΠ·ΡΠΈΠ½Π°Ρ
Study of natural formation and anthropogenic change in soils for sustainable land-use
In this work, we have presented an approach to rational territorial organization of the environment with the aim of harmonizing natural, economic and socio-demographic processes. Successive stages of the action for the development of basin nature management projects are proposed by us. Design technology rational land use is implemented for one of the small river basi
ΠΠΏΠ»ΠΈΠ² 5,11,17,23-ΡΠ΅ΡΡΠ°ΠΊΡΡ(Π΄ΡΡΠ·oΠΏΡoΠΏΠΎΠΊΡΠΈΡΠΎΡΡΠΎΠ½ΡΠ»)-25,26,27,28-ΡΠ΅ΡΡΠ°ΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ Π½Π° Ρ ΡΠΎΠΌΠ°ΡΠΎΠ³ΡΠ°ΡΡΡΠ½Π΅ ΡΠΎΠ·Π΄ΡΠ»Π΅Π½Π½Ρ Π΅ΠΊΠΎΠ»ΠΎΠ³ΡΡΠ½ΠΎ Π½Π΅Π±Π΅Π·ΠΏΠ΅ΡΠ½ΠΈΡ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΡ ΡΠΏΠΎΠ»ΡΠΊ
Aim. To study the effect of 5,11,17,23 tetrakis(diisopropoxyphosphonyl)-25,26,27,28-tetrapropoxycalix[4]arene additive to the MeCN/H2O mobile phase on selectivity of the HPLC separation of aromatic compounds using a Zorbax ODS support.Results and discussion. Calixarene improves the separation due to formation of the Host-Guest inclusion complexes. The linear dependence of 1/kβ on the calixarene concentration allows calculating the stability constants KA of the complexes. The correlation of the separation selectivity induced by the calixarene additives with the ratio of the stability constants of the Host-Guest inclusion complexes of the aromatic analytes was found. The complexation is influenced by logP and pKa parameters of the analytes. Short contacts between the calixarene Host and the aromatic Guest indicate that the inclusion complexes are stabilized by various hydrogen bonds, nonvalence van der Waals, Ο-Ο and hydrophobic interactions.Experimental part. The energy minimized structures of the calixarene complexes with p-fluorophenol, guaiacol, toluene and trichloromethylbezene were calculated using Hyper Chem 8, PM3, vacuum.Conclusions. The data obtained can be used in design of new phases for HPLC.Π¦Π΅Π»Ρ. ΠΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΈΠ΅ Π²Π»ΠΈΡΠ½ΠΈΡ Π΄ΠΎΠ±Π°Π²ΠΎΠΊ 5,11,17,23-ΡΠ΅ΡΡΠ°ΠΊΠΈΡ(Π΄ΠΈΠΈΠ·ΠΎΠΏΡΠΎΠΏΠΎΠΊΡΠΈΡΠΎΡΡΠΎΠ½ΠΈΠ»)-25,26,27,28-ΡΠ΅ΡΡΠ°-ΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΠΈΠΊΡ[4]Π°ΡΠ΅Π½Π° ΠΊ ΠΏΠΎΠ΄Π²ΠΈΠΆΠ½ΠΎΠΉ ΡΠ°Π·Π΅ MeCN/H2O Π½Π° ΡΠ΅Π»Π΅ΠΊΡΠΈΠ²Π½ΠΎΡΡΡ ΠΠΠΠ₯ ΡΠ°Π·Π΄Π΅Π»Π΅Π½ΠΈΡ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ Ρ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½ΠΈΠ΅ΠΌ Π½Π΅ΠΏΠΎΠ΄Π²ΠΈΠΆΠ½ΠΎΠΉ ΡΠ°Π·Ρ Zorbax ODS.Π Π΅Π·ΡΠ»ΡΡΠ°ΡΡ ΠΈ ΠΈΡ
ΠΎΠ±ΡΡΠΆΠ΄Π΅Π½ΠΈΠ΅. ΠΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ ΡΠ»ΡΡΡΠ°Π΅Ρ ΡΠ°Π·Π΄Π΅Π»Π΅Π½ΠΈΠ΅ Π²ΡΠ»Π΅Π΄ΡΡΠ²ΠΈΠ΅ ΠΎΠ±ΡΠ°Π·ΠΎΠ²Π°Π½ΠΈΡ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² Π²ΠΊΠ»ΡΡΠ΅Π½ΠΈΡ Π₯ΠΎΠ·ΡΠΈΠ½-ΠΠΎΡΡΡ. ΠΠΈΠ½Π΅ΠΉΠ½Π°Ρ Π·Π°Π²ΠΈΡΠΈΠΌΠΎΡΡΡ 1/kβ Π°Π½Π°Π»ΠΈΡΠ° ΠΎΡ ΠΊΠΎΠ½ΡΠ΅Π½ΡΡΠ°ΡΠΈΠΈ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π° ΠΏΠΎΠ·Π²ΠΎΠ»ΡΠ΅Ρ ΡΠ°ΡΡΡΠΈΡΠ°ΡΡ ΠΊΠΎΠ½ΡΡΠ°Π½ΡΡ ΡΡΡΠΎΠΉΡΠΈΠ²ΠΎΡΡΠΈ ΠΠ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ². Π£ΡΡΠ°Π½ΠΎΠ²Π»Π΅Π½Π° ΠΊΠΎΡΡΠ΅Π»ΡΡΠΈΡ ΡΠ΅Π»Π΅ΠΊΡΠΈΠ²Π½ΠΎΡΡΠΈ ΡΠ°Π·Π΄Π΅Π»Π΅Π½ΠΈΡ, Π²ΡΠ·Π²Π°Π½Π½Π°Ρ Π΄ΠΎΠ±Π°Π²ΠΊΠ°ΠΌΠΈ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π° Ρ ΠΎΡΠ½ΠΎΡΠ΅Π½ΠΈΠ΅ΠΌ ΠΊΠΎΠ½ΡΡΠ°Π½Ρ ΡΡΡΠΎΠΉΡΠΈΠ²ΠΎΡΡΠΈ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² Π²ΠΊΠ»ΡΡΠ΅Π½ΠΈΡ Π₯ΠΎΠ·ΡΠΈΠ½-ΠΠΎΡΡΡ. ΠΠ° ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠΎΠ±ΡΠ°Π·ΠΎΠ²Π°Π½ΠΈΠ΅ Π²Π»ΠΈΡΡΡ ΠΏΠ°ΡΠ°ΠΌΠ΅ΡΡΡ logP ΠΈ pKa Π°Π½Π°Π»ΠΈΡΠΎΠ². ΠΠΎΡΠΎΡΠΊΠΈΠ΅ ΠΊΠΎΠ½ΡΠ°ΠΊΡΡ ΠΌΠ΅ΠΆΠ΄Ρ ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½ΠΎΠΌ ΠΈ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΠΌ Π³ΠΎΡΡΠ΅ΠΌ ΡΠ²ΠΈΠ΄Π΅ΡΠ΅Π»ΡΡΡΠ²ΡΡΡ ΠΎ ΡΠΎΠΌ, ΡΡΠΎ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡ Π²ΠΊΠ»ΡΡΠ΅Π½ΠΈΡ ΡΡΠ°Π±ΠΈΠ»ΠΈΠ·ΠΈΡΡΡΡΡΡ Π²ΠΎΠ΄ΠΎΡΠΎΠ΄Π½ΡΠΌΠΈ ΡΠ²ΡΠ·ΡΠΌΠΈ, Π²Π°Π½-Π΄Π΅Ρ-ΠΠ°Π°Π»ΡΡΠΎΠ²ΡΠΌΠΈ, Ο-Ο ΠΈ Π³ΠΈΠ΄ΡΠΎΡΠΎΠ±Π½ΡΠΌΠΈ Π²Π·Π°ΠΈΠΌΠΎΠ΄Π΅ΠΉΡΡΠ²ΠΈΡΠΌΠΈ.ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Π°Ρ ΡΠ°ΡΡΡ. Π Π°ΡΡΡΠΈΡΠ°Π½Ρ ΡΠ½Π΅ΡΠ³Π΅ΡΠΈΡΠ΅ΡΠΊΠΈ ΠΌΠΈΠ½ΠΈΠΌΠΈΠ·ΠΈΡΠΎΠ²Π°Π½Π½ΡΠ΅ ΡΡΡΡΠΊΡΡΡΡ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΠ² ΠΊΠ°Π»ΠΈΠΊΡΠ°ΡΠ΅Π½Π° Ρ ΠΏ-ΡΡΠΎΡΡΠ΅Π½ΠΎΠ»ΠΎΠΌ, Π³Π²Π°ΡΠΊΠΎΠ»ΠΎΠΌ, ΡΠΎΠ»ΡΠΎΠ»ΠΎΠΌ ΠΈ ΡΡΠΈΡ
Π»ΠΎΡΠΌΠ΅ΡΠΈΠ»Π±Π΅Π½Π·ΠΎΠ»ΠΎΠΌ (Hyper Chem 8, PM3, Π²Π°ΠΊΡΡΠΌ).ΠΡΠ²ΠΎΠ΄Ρ. ΠΠΎΠ»ΡΡΠ΅Π½Π½ΡΠ΅ Π΄Π°Π½Π½ΡΠ΅ ΠΌΠΎΠ³ΡΡ Π±ΡΡΡ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½Ρ ΠΏΡΠΈ ΡΠ°Π·ΡΠ°Π±ΠΎΡΠΊΠ΅ Π½ΠΎΠ²ΡΡ
ΡΠ°Π· Π΄Π»Ρ ΠΠΠΠ₯.ΠΠ΅ΡΠ°. ΠΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π½Ρ Π²ΠΏΠ»ΠΈΠ²Ρ Π΄ΠΎΠ±Π°Π²ΠΊΠΈ 5,11,17,23-ΡΠ΅ΡΡΠ°ΠΊΡΡ(Π΄ΡΡΠ·ΠΎΠΏΡΠΎΠΏΠΎΠΊΡΠΈΡΠΎΡΡΠΎΠ½ΡΠ»)-25,26,27,28-ΡΠ΅ΡΡΠ°ΠΏΡΠΎΠΏΠΎΠΊΡΠΈΠΊΠ°Π»ΡΠΊΡ[4]Π°ΡΠ΅Π½Ρ Π΄ΠΎ ΡΡΡ
ΠΎΠΌΠΎΡ ΡΠ°Π·ΠΈ MeCN/H2O Π½Π° ΡΠ΅Π»Π΅ΠΊΡΠΈΠ²Π½ΡΡΡΡ ΠΠΠ Π₯ ΡΠΎΠ·Π΄ΡΠ»Π΅Π½Π½Ρ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π· Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Π½ΡΠΌ Π½Π°ΡΠ°Π΄ΠΊΠΈ Zorbax ODS.Π Π΅Π·ΡΠ»ΡΡΠ°ΡΠΈ ΡΠ° ΡΡ
ΠΎΠ±Π³ΠΎΠ²ΠΎΡΠ΅Π½Π½Ρ. ΠΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ ΠΏΠΎΠΊΡΠ°ΡΡΡ ΡΠΎΠ·Π΄ΡΠ»Π΅Π½Π½Ρ Π·Π°Π²Π΄ΡΠΊΠΈ ΡΠΎΡΠΌΡΠ²Π°Π½Π½Ρ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² Π²ΠΊΠ»ΡΡΠ΅Π½Π½Ρ ΠΠΎΡΠΏΠΎΠ΄Π°Ρ-ΠΡΡΡΡ. ΠΡΠ½ΡΠΉΠ½Ρ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΈΡΡΠΈΠΊΠΈ Π·Π°Π»Π΅ΠΆΠ½ΠΎΡΡΡ 1/kβ Π°Π½Π°Π»ΡΡΡ Π²ΡΠ΄ ΠΊΠΎΠ½ΡΠ΅Π½ΡΡΠ°ΡΡΡ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ Π΄ΠΎΠ·Π²ΠΎΠ»ΡΡΡΡ ΡΠΎΠ·ΡΠ°Ρ
ΡΠ²Π°ΡΠΈ ΠΊΠΎΠ½ΡΡΠ°Π½ΡΠΈ ΡΡΡΠΉΠΊΠΎΡΡΡ ΠΠ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ². ΠΡΡΠ°Π½ΠΎΠ²Π»Π΅Π½ΠΎ ΠΊΠΎΡΠ΅Π»ΡΡΡΡ ΡΠ΅Π»Π΅ΠΊΡΠΈΠ²Π½ΠΎΡΡΡ ΡΠΎΠ·Π΄ΡΠ»Π΅Π½Π½Ρ, ΡΠ½Π΄ΡΠΊΠΎΠ²Π°Π½Ρ Π΄ΠΎΠ΄Π°Π²Π°Π½Π½ΡΠΌ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½Ρ, Π·Ρ ΡΠΏΡΠ²Π²ΡΠ΄Π½ΠΎΡΠ΅Π½Π½ΡΠΌ ΠΊΠΎΠ½ΡΡΠ°Π½Ρ ΡΡΡΠΉΠΊΠΎΡΡΡ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² Π²ΠΊΠ»ΡΡΠ΅Π½Π½Ρ Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΡ
Π°Π½Π°Π»ΡΡΡΠ². ΠΠ° ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΎΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ Π²ΠΏΠ»ΠΈΠ²Π°ΡΡΡ ΠΏΠ°ΡΠ°ΠΌΠ΅ΡΡΠΈ logP Ρ pKa Π°Π½Π°Π»ΡΡΡΠ². ΠΠΎΡΠΎΡΠΊΡ ΠΊΠΎΠ½ΡΠ°ΠΊΡΠΈ ΠΌΡΠΆ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΠΎΠΌ ΡΠ° Π°ΡΠΎΠΌΠ°ΡΠΈΡΠ½ΠΈΠΌΠΈ Π°Π½Π°Π»ΡΡΠ°ΠΌΠΈ ΡΠ²ΡΠ΄ΡΠ°ΡΡ ΠΏΡΠΎ ΡΠ΅, ΡΠΎ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΠΈ Π²ΠΊΠ»ΡΡΠ΅Π½Π½Ρ ΡΡΠ°Π±ΡΠ»ΡΠ·ΡΡΡΡΡΡ Π²ΠΎΠ΄Π½Π΅Π²ΠΈΠΌΠΈ Π·Π²βΡΠ·ΠΊΠ°ΠΌΠΈ, Π½Π΅Π²Π°Π»Π΅Π½ΡΠ½ΠΈΠΌΠΈ Π²Π°Π½ Π΄Π΅Ρ ΠΠ°Π°Π»ΡΡΠΎΠ²ΠΈΠΌΠΈ, Ο-Ο ΡΠ° Π³ΡΠ΄ΡΠΎΡΠΎΠ±Π½ΠΈΠΌΠΈ Π²Π·Π°ΡΠΌΠΎΠ΄ΡΡΠΌΠΈ.ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Π° ΡΠ°ΡΡΠΈΠ½Π°. Π ΠΎΠ·ΡΠ°Ρ
ΠΎΠ²Π°Π½Ρ Π΅Π½Π΅ΡΠ³Π΅ΡΠΈΡΠ½ΠΎ ΠΌΡΠ½ΡΠΌΡΠ·ΠΎΠ²Π°Π½Ρ ΡΡΡΡΠΊΡΡΡΠΈ ΠΊΠ°Π»ΡΠΊΡΠ°ΡΠ΅Π½ΠΎΠ²ΠΈΡ
ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡΠ² Π· ΠΏ-ΡΡΠΎΡΠΎΡΠ΅Π½ΠΎΠ»ΠΎΠΌ, Π³Π²Π°ΡΠΊΠΎΠ»ΠΎΠΌ, ΡΠΎΠ»ΡΠ΅Π½ΠΎΠΌ Ρ ΡΡΠΈΡ
Π»ΠΎΡΠΌΠ΅ΡΠΈΠ»Π±Π΅Π½Π·Π΅Π½ΠΎΠΌ (Hyper Chem 8, PM3, Π²Π°ΠΊΡΡΠΌ).ΠΠΈΡΠ½ΠΎΠ²ΠΊΠΈ. ΠΡΡΠΈΠΌΠ°Π½Ρ Π΄Π°Π½Ρ ΠΌΠΎΠΆΡΡΡ Π±ΡΡΠΈ Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Ρ Π΄Π»Ρ ΡΠΎΠ·ΡΠΎΠ±ΠΊΠΈ Π½ΠΎΠ²ΠΈΡ
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