bluuebunny/crossref_metadata_2025_split huggingface dataset:
Induced Circular Dichroism of β-Cyclodextrin Complexes with o−, m−, and p-Disubstituted Benzenes
Authors: Shimizu Hiroshi , Kaito Akira , Hatano Masahiro 
Published: July 2006

Abstract
The induced circular dichroism (ICD) spectra of β-cyclodextrin (β-CDx) complexes with o−, m−, and p-disubstituted benzenes were observed. The comparison of the observed rotational strengths with the ones calculated by using the Kirkwood-Tinoco expression is examined; the possible orientations of the guest molecules which are included in the cavity of β-CDx are presented. These results suggest that the orientation of the guest molecule is confined about the axis of the β-CDx torus.
The Reactions of NH Radicals with Ethylene and Propene in the Liquid Phase
Authors: Kitamura Takashi , Tsunashima Shigeru , Sato Shin 
Published: July 2006

Abstract
The photolysis of hydrogen azide was studied in liquid ethylene, propene, and the mixture with ethane at the temperature of Dry Ice–methanol. The products observed were aziridine (0.18), ammonia (0.16), and nitrogen (1.0) from the ethylene solution and 2-methylaziridine (0.33), allylamine (0.12), ammonia (0.17), and nitrogen (1.0) from the propene solution. The values in parentheses show the yields relative to that of nitrogen. The relative yields were independent of the concentration of hydrogen azide in the range of 0.8–8×10−2 mol dm−3. The reaction of NH(a1Δ) radicals with olefin consists of three processes: the addition to double bond, the insertion into the C–H bond, and the deactivation to the 3Σ− state. The branching ratios and the relative rate constants of the reactions of NH(a1Δ) radicals with ethylene, propene, and ethane were estimated.
The Stereoselective Deacylation of Long-chain Amino Acid Esters by Comicelles of N-Acyl-l-histidine and Various Cationic Surfactants
Authors: Ohkubo Katsutoshi , Sugahara Kiyoshi , Ohta Hidefumi , Tokuda Katsuro , Ueoka Ryuichi 
Published: July 2006

Abstract
The stereoselective deacylation of H–(CH2)\undersetn−1—CONHCH(R)CO2–C6H4NO2-p (R=CH3, CH(CH3)2, CH2CH(CH3)2, and C6H5CH2; n=2–16) with N-acyl-l-histidine (acyl=octanoyl, dodecanoyl, and hexadecanoyl) and cationic surfactants (CmH2m+1\overset+N(CH3)2R X; (R,X,m)=(CH3,Br,16), (C2H5,Br,16), (C6H5CH2,Cl,16), and (\overset*CH(CH3)C6H5,Br, 14–18) was examined with particular reference to the structural effects of surfactants, nucleophiles, and substrates on both the deacylation rates and the stereoselectivity. The cationic surfactant, R-(+)-C16H33\overset+N(CH3)2\overset*CH(CH3)C6H5 Br, which possesses the hydrophobic and chiral groups near the polar head, formed the stereoselectively most effective comicelles with N-dodecanoyl-l-histidine. The order of stereoselectivity observed in the deacylation of the amino acid esters including the identical acyl chain length (n), phenylalanine&gt;leucine&gt;alanine∼valine. suggested steric effects of the substituent bound to the asymmetric carbon atom of the substrate on the stereoselectivity. The highest stereoselectivity (enantiomer rate ratio=4.4 at 25 °C under pH 7.61) was observed in the deacylation of the N-decanoylphenylalanine p-nitrophenyl ester, involving an appropriately long acyl chain.
Oxidation of Steroidal π-Allyl Palladium Chloride Complexes Using Chromium(VI) Oxide in N,N-Dimethylformamide
Authors: Satoh J Yasuo , Horiuchi C Akira 
Published: July 2006

Abstract
The oxidation of steroidal π-allyl palladium chloride complexes with the mild oxidizing agent composed of chromium(VI) oxide in N,N-dimethylformamide containing ether to dissolve the complex and a trace of sulfuric acid, afforded efficiently the corresponding α,β-unsaturated ketones.
Palladium Catalyzed Cyanocarbonylation of Organic Iodides
Authors: Tanaka Masato 
Published: July 2006

Abstract
Palladium complex catalyzed carbonylation of aromatic and heteroaromatic iodides in the presence of potassium cyanide gave aroyl cyanides in fair to excellent yields, offering the first example of cyanocarbonylation.
A Solid-state Electrochemical Study on the Phenothiazine–Iodine and Related Complexes
Authors: Matsumoto Toshiyuki , Matsunaga Yoshio 
Published: July 2006

Abstract
The electromotive force (emf) of a solid-state galvanic cell, Ag|AgI|PT–In, where PT–In is the phenothiazine-iodine complex, was examined as functions of the composition, n, and also of the temperature. Below n=2.5, a value of 616 mV was obtained at 25 °C. The emf increases stepwise to 620 mV at n=2.5 in conformity with the formation of a complex cation radical pentaiodide, as established by our earlier work. A continuous increase up to 649 mV was found before n=3, indicating the appearance of a nonstoichiometric phase covering the range from n=2.8 to 3. The upper limit of the existence region exactly corresponds with the minimum in the resistivity-composition isotherm. Similar studies with benzo[a]- and benzo[c]phenothiazines revealed the formation of three or four distinct nonstoichiometric complexes in each system. The Gibbs energy, enthalpy, and entropy of cell reactions and complex formation reactions are presented. The stability of the iodine complexes was found in the following order: benzo[a]phenothiazine&gt;benzo[c]phenothiazine&gt;phenothiazine.
The Crystal and Molecular Structure of Grayanotoxin XVIII. A New Minor Diterpene from Leucothoe Grayana Max.
Authors: Furusaki Akio , Gasa Shinsei , Ikeda Ry\={u}z\={o} , Matsumoto Takeshi , Yasuoka Noritake , Matsuura Yoshiki 
Published: July 2006

Abstract
The molecular structure of grayanotoxin XVIII C20H28O4, has been determined by means of X-ray crystal analysis. The crystals are monoclinic, with two molecules in a unit cell with dimensions of a=9.592, b=11.414, c=8.180 Å, and β=93.21°; the space group is P21. 1484 unique intensity data were collected on a four-circle diffractometer with Ni-filtered Cu Kα radiation. The structure was solved by the Monte Carlo direct method, using the 20 strongest reflections as the starting set; the 25th random-phase set led to the correct solution. The R value reached 4.6% by block-diagonal least-squares refinements. The structure thus obtained corresponds to 3-dehydrograyanotoxin VII. The C-ring takes a boat conformation. The force-field calculations suggest that this energy loss is probably compensated for by the stabilization of the B-ring conformation. The crystal consists of hydrogen-bonded molecular layers parallel to the (100) plane.
Reaction of Metastable Ar Atoms with Propylene in Flow System
Authors: Sibata Akiko , Takahasi Makoto , Ohno Shinichi , Mikuni Hitoshi 
Published: July 2006

Abstract
The reaction of metastable Ar atoms with propylene was studied in a discharge flow system. The major product is ethylene, although ethane, propane and butadiene are also identified as minor products. Within a limited range of propylene concentration the yield of ethylene is proportional to the concentration of propylene. Competitive quenching methods using mixtures of propylene and N2O or CO2 provided a rate constant of (8.4±0.3)×10−10 cm3 molecule−1 s−1 for the reaction of metastable Ar atom with propylene to yield ethylene. The assumption of a radical mechanism for the main reaction is consistent with the results of competitive quenching, radical scavenger and spin trapping experiments. Measurements of ion current in the reaction mixtures allow an estimation that ionic species contribute less than 2% to the reaction path leading to the formation of ethylene. The metastable Ar atom reaction was also compared to the direct and mercury-sensitized photolysis of propylene.
Absorption, Circular Dichroism, and Nuclear Magnetic Resonance Studies of Bis(acetylacetonato)cobalt(III) Complexes Containing 2-Aminoalkylphosphine Chelates with Phosphorus and Nitrogen Donor Atoms
Authors: Kashiwabara Kazuo , Kinoshita Isamu , Ito Tasuku , Fujita Junnosuke 
Published: July 2006

Abstract
Bis(acetylacetonato)cobalt(III) complexes containing a variety of 2-aminoalkylphosphines, NH2CH2CH2P(C6H5)2, (CH3)2NCH2CH2P(C6H5)2, (S)-NH2CH(CH3)CH2P(C6H5)2, rac-NH2CH2CH2P(CH3) (C6H5), (R)-NH2CH2CH2P(C4H9)(C6H5), and NH2CH2CH2P(CH3)2, and a diphosphine, (C6H5)2PCH2CH2P(C6H5)2 were prepared and resolved (or separated) into optical isomers by SP-Sephadex column chromatography. Absorption, circular dichroism, and 1H and 13C NMR spectra of the new complexes were measured and the results compared with those of the related complexes. Positions of the 2-aminoalkylphosphine and the related ligands in the spectrochemical series were as follows; CN−&gt;NH2CH2CH2P(CH3)2&gt;(C6H5)2PCH2CH2P(C6H5)2&gt;NH2CH2CH2P(CH3) (C6H5)(Remark: Graphics omitted.)NH2CH2CH2P(C4H9)(C6H5)&gt;NH2CH(CH3)CH2P(C6H5)2(Remark: Graphics omitted.)NH2CH2CH2P(C6H5)2(Remark: Graphics omitted.)NH2CH2CH2NH2&gt;(CH3)2NCH2CH2P(C6H5)2. For the 13C NMR spectra, all the signals including those due to two diastereotopic phenyl groups on a phosphorus atom were assigned, and the chemical shifts and the coupling constants were determined. The methyl and carbonyl carbons which are trans to a phosphorus atom give a doublet signal due to four-bond (4J(C,P)=6–7 Hz) and three-bond (3J(C,P)=2–3 Hz) couplings, respectively, through a cobalt(III) ion.
Transformation of Dihydrostreptomycin into 3″-Deoxydihydrostreptomycin
Authors: Usui Takayuki , Tsuchiya Tsutomu , Umezawa Hamao , Umezawa Sumio 
Published: July 2006

Abstract
3″-Deoxydihydrostreptomycin active against resistant bacteria was prepared from dihydrostreptomycin (DHSM). The key intermediate in this synthesis is a protected derivative of DHSM in which all hydroxyl groups except the 3″-hydroxyl group are protected, namely, 2″-N-(benzyloxycarbonyl)-2,5,6-tris(O-tetrahydropyran-2-yl)-3′,3a′:4″,6″-bis(O-p-methylbenzylidene)-1,3-di-NG-tosyldihydrostreptomycin. 3″-Deoxygenation was successfully performed by 3″-O-imidazolylthiocarbonylation followed by treatment with tributylstannane. The Δ[M]TACu value of the synthetic 3″-deoxydihydrostreptomycin supports the structure.
The Oligomerization and Co-oligomerization of Active Methylene Compounds and Isocyanides Catalyzed by Octaisocyanidedicobalt
Authors: Yamamoto Yasuhiro , Yamazaki Hiroshi 
Published: July 2006

Abstract
The reactions of RNC with CH2R1R1(R=2,6-Me2C6H3; R1, R2=COOMe, COOEt, CN) in the presence of Co2(RNC)8 or Co2(CO)8 gave cyclic compounds in a 4:1 molar ratio. Co2(RNC)8 also catalyzed CH2(CN)2 to give a pyridine derivative.
Polarized Absorption Spectra of Indole and Benzimidazole
Authors: Maki Izumi , Nishimoto Kichisuke , Sugiyama Masa-aki , Hiratsuka Hiroshi , Tanizaki Yoshie 
Published: July 2006

Abstract
The polarization spectra of indole, 3-indolebutyric acid, and benzimidazole have been measured and analyzed by means of MO theory taking Σ-II interaction into consideration. Induced transition moment due to Σ-II interaction can be assigned to each σ-bond (both direction and magnitude) pictorially. The effect of hetero atom on the electronic absorption spectra can be interpreted reasonably. Agreement between experimental and calculated results is satisfactory.
Carbon-13 NMR Study on the Cyclodextrin Inclusion Complexes in Solution
Authors: Komiyama Makoto , Hirai Hidefumi 
Published: July 2006

Abstract
A correlation between the penetration depth of the carbon atoms of 4-nitrophenolate, benzoic acid, 4-nitrophenol and 2,6-dimethyl-4-nitrophenolate in the cavity of α-cyclodextrin and the changes of their 13C-chemical shifts has been investigated. By use of this relationship and the observed changes of the 13C-chemical shifts of 3-nitrophenol on the complex formation with α-cyclodextrin, the time-averaged conformation of the α-cyclodextrin-3-nitrophenol complex is determined.
Kinetic Studies of the Interaction of Bromphenol Blue with Bovine Serum Albumin by Pressure-jump Method
Authors: Murakami Kiyofumi , Sano Takayuki , Yasunaga Tatsuya 
Published: July 2006

Abstract
The interaction of Bromphenol Blue (BPB) with bovine serum albumin (BSA) was studied statically, by spectrophotometry, and kinetically, by the pressure-jump method. The absorbance changes of BPB were monitored at 20 °C, pH 7.00 in 0.2 M phosphate buffer. The static measurements showed that there were two binding classes. The number of binding sites and the binding constants for each class are n1=1, K1=1.4×107 M−1 and n2=3, K2=9.5×104 M−1. Kinetically, the binding of BPB to the primary binding site of BSA proceeds via at least 4 steps. Two models are offered for the possible binding mechanism. In these models, a fast, probably diffusion controlled, second order step is followed by three first order steps. A correlation between the number of binding steps and the magnitude of the binding constant is discussed. The positive activation entropies associated with the backward reactions of the second and third steps show that these reactions proceed through disordered activation states. From the comparison of the present results to those for other ligands, it was found that the ligand is intimately involved in which activated configuration is adopted.
Dehydration Associated with High-spin to Low-spin Conversion of 5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-nickel(II) Halide Dihydrate
Authors: Ito Tasuku , Tsutsumi Yukie , Hiratsuka Yukio , Mochizuki Katsura , Fujimoto Masatoshi 
Published: July 2006

Abstract
The title compounds, orange, diamagnetic four-coordinate complexes, [NiL]X2·2H2O (X=Cl, Br, I for meso-L, and X=Cl, Br for rac-L) were converted, upon dehydration by heating in the solid state, to violet, paramagnetic six-coordinate complexes, [NiX2L]. The enthalpies of the dehydration reactions were close to those for many simple inorganic hydrates and that for the ice–water vapor equilibrium in spite of the presence of the large organic ligand.
Conversion of Quassin into 15β-[(E)-3,4-dimethyl-2-pentenoyloxy]quassin. A D-Ring Analog of Bruceantin
Authors: Murae Tatsushi , Takahashi Takeyoshi 
Published: July 2006

Abstract
Quassin was transformed in five steps into 15β-[(E)-3,4-dimethyl-2-pentenoyloxy]quassin.
A Simple Method for the Synthesis of Exaltolide
Authors: Sato Toshio , Kawara Tatsuo , Kokubu Yasuchika , Fujisawa Tamotsu 
Published: July 2006

Abstract
Copper-catalyzed reaction of β-propiolactone with 12-methoxydodecylmagnesium bromide, derived from 1,12-dodecanediol, gives 15-methoxypentadecanoic acid in a high yield, which is easily converted into exaltolide.
A Magnetic Resonance Study of the Fe2O3/Al2O3 Catalyst in a CO–N2O Reaction
Authors: Niwa Miki , Yagi Kunihiko , Murakami Yuichi 
Published: July 2006

Abstract
A magnetic resonance study was performed in order to determine the phase of iron oxide supported on Al2O3 and to measure in situ the surface conditions during the reaction. The irreversible transition of α-Fe2O3 into Fe3O4 by the reduction of the supported catalyst and the reversible transition between Fe3O4 and γ-Fe2O3 were confirmed at 280 °C. The spectrum appearing at g=2.03 and having the line width of about 1000 gauss clearly showed ferrimagnetic behavior; it could be attributed to the ferrimagnetic resonance (FMR) of Fe3O4 and/or γ-Fe2O3. Kinetic study suggested that the CO–N2O reaction took place in the oxidation-reduction mechanism. The concentration of γ-Fe2O3 was calculated from not only the kinetic equation, but also the in situ measurement of the FMR signal; these values were consistent. The γ-Fe2O3/Al2O3 had nearly the same activity as the α-Fe2O3/Al2O3, whereas the unsupported γ-Fe2O3 had a lower activity than the α-Fe2O3. Such a difference in catalytic activity was discussed in comparison with other oxidation reactions.
Effect of Nucleophiles on the Rates of Dissociation and Racemization of the Tris(1,10-phenanthroline)iron(II) Ion in Aqueous Solutions
Authors: Tachiyashiki Satoshi , Yamatera Hideo 
Published: July 2006

Abstract
The rates of dissociation and racemization of the tris(1,10-phenanthroline)iron(II) ion were obtained in aqueous solutions containing fourteen kinds of nucleophile. They ranged from 0.7 to 9.3 and from 0.9 to 3.2 times the rates in pure water, respectively. The results were analyzed by considering simultaneous reactions of free and ion-paired complex ions. The rate constants of the dissociation (ligand release) of the complex existing in ion-pairs increased in the following order of the counter-ions: I−&lt;Br−&lt;Cl−&lt;(H2O)&lt;NO2−&lt;CH3COO−&lt;OCN−&lt;N3−&lt;F−&lt;OH−≈CN−; here H2O is regarded as a nucleophile for the free complex ion. This order is similar to that of proton affinities of nucleophiles. The results show that the dissociation is accelerated by σ donation from the nucleophile, suggesting an ion-pair interchange mechanism. The intramolecular racemization rate constant, given by total recemization rate constant minus dissociation rate constant, increased in the following order of nucleophiles: OH−≈CN−≈F−≈Cl−&lt;Br−≈NO2−&lt;(H2O)&lt;CH3COO−&lt;OCN−&lt;I−&lt;N3−&lt;(thiourea)≈SCN−≈SeCN−&lt;(pyridine). This suggests that the polarizability of nucleophiles has a greater effect than their basicity. The operation of π interaction between the complex ion and the nucleophile in the transition state is also suggested. The ion-association constants obtained from the rate data were in the range of 1 to 8 (I=1.0, 32.0 °C).
Solubility Measurements of Benzene and the Alkylbenzenes in Water by Making Use of Solute Vapor
Authors: Sanemasa Isao , Araki Masatake , Deguchi Toshio , Nagai Hideo 
Published: July 2006

Abstract
Aqueous solubilities of benzene and of alkylbenzenes, toluene, ethylbenzene, propyl- and isopropylbenzene, (o-, m-, and p-) xylene, and (1,2,3-, 1,2,4-, and 1,3,5-) trimethylbenzene, have been measured. An apparatus is described which provides a convenient means of obtaining aqueous solutions saturated with solute vapor. The method involves introducing solute vapor, which is in equilibrium with a liquid solute, into water and circulating it in a closed system. This method has three principal advantages: (1) The solubility equilibrium can be attained within 3 min, (2) it can be determined whether the solubility obeys Henry’s law, and (3) based on Henry’s law, solutions of any desired concentrations of solute at a given temperature of water can be easily prepared.
Characterization of trans(O)-N,N′-Ethylenebis(S-methyl-l-cysteinato)cobalt(III) Perchlorate and the Absolute Configuration of the Complex Determined by X-Ray Analysis
Authors: Okamoto Ken-ichi , Isago Takashi , Ohmasa Masaaki , Hidaka Jinsai 
Published: July 2006

Abstract
A cobalt(III) complex with the sexidentate ligand, N,N′-ethylenebis(S-methyl-l-cysteine), was newly synthesized and chromatographically isolated. Of two possible geometrical isomers, trans(O) and trans(N), one isomer was formed selectively. The dark-red crystals are orthorhombic, space group P212121, a=9.055(2), b=22.123(7), c=17.111(4) Å, and Z=8. The structure was solved by the direct method and refined to R=0.066 for 2380 nonzero reflections. The complex is trans(O) isomer and the crystal consists of two kinds of complex cations with respect to the absolute configurations of the coordinated asymmetric sulfur atom. One takes an S(S),S(S) configuration and the other an R(S),S(S) one. The changes in configuration between the asymmetric sulfur atoms in the crystal and those in aqueous solution are discussed on the basis of NMR (13C and 1H) spectral studies.
Preparation and Characterization of Dichlorobis(N-alkylsalicylideneaminato)manganese(IV) Complexes
Authors: Matsushita Takayuki , Hirata Yoshihisa , Shono Toshiyuki 
Published: July 2006

Abstract
The chlorobis(N-alkylsalicylideneaminato)manganese(III) complexes, MnIII(N-Rsai)2Cl, react with hydrogen chloride to give the corresponding dichloromanganese(IV) complexes, MnIV(N-Rsai)2Cl2, as deep green crystals; R can be n-C3H7, n-C4H9, i-C4H9, n-C6H13, c-C6H11, n-C8H17, n-C12H25, n-C18H37, CH2C6H5, or CH2CH2C6H5. These complexes were characterized by the magnetic susceptibilities, electronic spectra, infrared spectra, and cyclic voltammograms. The complexes (R=n-C12H25 and n-C18H37) are found to be stable toward water in the solid state. A trans, six-coordinate configuration is proposed for these Mn(IV) complexes on the basis of the infrared spectra.
Binuclear Metal Complexes. XLIV. Crystal Structures and Magnetic Properties of Alkoxo-oxygen Bridged Binuclear Copper(II) Complexes with 2-[2-(Dialkylamino)ethylthio]ethanol
Authors: Mikuriya Masahiro , Okawa Hisashi , Kida Sigeo 
Published: July 2006

Abstract
Six binuclear copper(II) complexes with 2-[2-(dialkylamino)ethylthio]ethanol, Cu2{R2N(CH2)2S(CH2)2O}2X2 (abbreviated as Cu(R-nso)X, where R=CH3, C2H5, n-C3H7, n-C4H9; X=Cl, Br), were characterized by magnetic susceptibility (80–300 K). The temperature dependence of the magnetic susceptibilities of Cu(C2H5-nso)Cl and Cu(n-C4H9-nso)Cl can be interpreted by the Bleaney-Bowers equation based on a binuclear structure, while the magnetic data of the other complexes do not obey the Bleaney-Bowers equation. X-Ray structure analyses have revealed that the structures of all the complexes consist of discrete alkoxo-bridged binuclear units, and the coordination geometry of each copper atom is a distorted square pyramid with two oxygen, one sulfur and one chlorine or bromine atoms in the basal plane and a nitrogen atom in the apical position. The major structural difference corresponding to the different magnetic behaviors was attributed to the conformations of the chelate ring (Remark: Graphics omitted.).
A Study of the Rapid Anomerization of Poly-O-benzyl-β-d-glucopyranosides with Titanium Tetrachloride
Authors: Koto Shinkiti , Morishima Naohiko , Kawahara Reiko , Ishikawa Katsuhiko , Zen Shonosuke 
Published: July 2006

Abstract
Titanium tetrachloride rapidly anomerizes methyl 2,3,4,6-tetra-O-benzyl-β-d-glucopyranoside in dichloromethane at 25 °C. Evidence for the proposal that the benzyloxymethyl group on C-5 and the ring oxygen of the glucoside cooperate to prompt the reaction is described. The reagent anomerizes the interglycosidic linkage of several disaccharide derivatives.
Micellar Effects on the Co-catalysis of Magnesium Ion and Imidazole for the Hydrolysis of Phenyl Phosphatosulfate
Authors: Eiki Toshio , Tagaki Waichiro 
Published: July 2006

Abstract
The effects of Mg2+ ion and imidazole were examined on the hydrolysis of phenyl and p-decylphenyl phosphatosulfate (PPS and DPPS) in the presence of micelle of sodium dodecyl sulfate (SDS). It was observed that Mg2+ ion and imidazole increased the rates of hydrolysis cooperatively and the rate enhancement was much larger in the case of DPPS than in the case of PPS. The difference in the reactivities of two esters was discussed in terms of micellar effects.
3β,6β-Bis(acyloxy)furanoeremophilan-14-als and -14-oic Acids from Syneilesis palmata (Thunb.) Maxim.
Authors: Kuroda Chiaki , Murae Tatsushi , Tada Masahiro , Nagano Hajime , Tsuyuki Takahiko , Takahashi Takeyoshi 
Published: July 2006

Abstract
Structural studies of four new sesquiterpenes, 3β-angeloyloxy-6β-(3-methylbutanoyloxy)- and 3β,6β-bis(angeloyloxy)furanoeremophilan-14-als and 3β-angeloyloxy-6β-(3-methylbutanoyloxy)- and 3β-angeloyloxy-6β-(3-methylpentanoyloxy)furanoeremophilan-14-oic acids, together with 3β,6β-bis(angeloyloxy)furanoeremophilan- 14-oic acid from Syneilesis palmata (Thunb.) Maxim, are described.
Molecular Mechanical Calculation on Cyclodextrin Inclusion Complexes. I. The Structures of α-Cyclodextrin Complexes Estimated by van der Waals Interaction Energy Calculation
Authors: Matsui Yoshihisa 
Published: July 2006

Abstract
The geometries of inclusion complexes of α-cyclodextrin (α-CD) with krypton, methanol, 1-propanol, and p-nitrophenol were estimated on the basis of the calculation of energies (Evdw) due to the van der Waals interactions between the CD and the guest molecules. The Evdw values were computed by the use of Hill’s potential equation. A spatial relationship at which the Evdw value became minimal was in good agreement with that observed by X-ray crystallography for such a guest molecule as 1-propanol or p-nitrophenol, which is large in size and less polar. On the other hand, a significantly large deviation was found between the observed and the calculated geometries of the inclusion complex in such polar and/or small guest molecules as methanol and krypton.