bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and Characterization of Tetranuclear Manganese(III) Complexes with 2,6-Bis(salicylideneaminomethyl)-4-methylphenol
Authors: Mikuriya Masahiro , Nakadera Keiichi , Kotera Takanori , Tokii Tadashi , Mori Wasuke 
Published: July 2006

Abstract
Tetranuclear manganese(III) complexes with 2,6-bis(salicylideneaminomethyl)-4-methylphenol (H3L), [Mn4(L)2(O)2(CH3COO)2]·2CH3CN (1) and [Mn4(L)2(O)2(C6H5COO)2]·2CH3OH (2), have been synthesized and characterized by infrared and electronic spectra, cyclic voltammetry, and temperature dependence of magnetic susceptibilities (4—300 K). The molecular structure of 1 was determined by single-crystal X-ray structure analysis. Complex 1 has a tetranuclear structure, in which two incomplete cubanes are sharing faces by the oxo-bridges. The magnetic susceptibility data show an overall antiferromagnetic interaction.
Variation of Formation Constants of Adducts of Lanthanoid(III) Chelates with Benzoic and Phenylacetic Acids across the Series
Authors: Hasegawa Yuko , Ohyama Takeshi , Katsuta Shoichi 
Published: July 2006

Abstract
The extraction behavior of lanthanoids(III) with 1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedione (TTA) and benzoic or phenylacetic acid from 0.1 M sodium perchlorate media into chloroform has been examined at 298 K. The extraction curves are interpreted by the extraction of the adducts of the TTA chelates accompanied with two molecules of the carboxylic acids at maximum as well as the extraction of the TTA chelate. The adduct formation constants decrease generally with the atomic number, but in the middle of the series, they change only slightly, then decrease more rapidly for the heavy elements. Such a trend indicates a change of the coordination number in the middle of the series.
Versatility in Complexation of Six-Membered Heterocyclic Guests by Singly Bridged Triarylmethanol Hosts. X-Ray Crystal Structures and Thermal Stabilities of Inclusion Compounds with Piperidine, Thioxane/Dioxane, and Morpholine
Authors: Csöregh Ingeborg , Gallardo Olga , Weber Edwin , Bourne Susan A , Dörpinghaus Norbert 
Published: July 2006

Abstract
9-Phenylfluoren-9-ol (1), 2,7-dibromo-9-phenylfluoren-9-ol (2), and 9-phenylethynylfluoren-9-ol (3) enclathrate different six-membered heterocyclic guests involving piperidine, thioxane, dioxane, and morpholine. X-Ray crystal structure determinations of corresponding inclusion compounds [1·piperidine (1 : 1), 1·thioxane·dioxane (2 : 2 : 1), 2·morpholine (1 : 2), and 3·morpholine (1 : 1)] are reported, showing remarkable variety in the packing relations. Host compound 1 forms H-bonded 1 : 1 host : guest units with both piperidine and thioxane, but in the latter case additional dioxane guests are incorporated in the crystal, thus yielding a ternary complex. Host compound 3 is capable of forming closed loops of hydrogen bonds with full hydrogen bond saturation in its inclusion compound with morpholine, whereas in the related morpholine complex of 2 H-bonded 1 : 2 associates are created without maximal saturation of the hydrogen bonds, and with different binding modes for the two guests of the stoichiometric unit. In the crystals, the various H-bonded host-guest units are linked together by Van der Waals’ forces, occasionally supported by weak electrostatic interactions. The stabilities of the four different inclusion compounds were studied by thermal analysis indicating complex decomposition modes.
Reaction of Imines with Naphthoquinones and 2-(Dicyanomethylene)-1,3-indandione
Authors: Gomaa Mohsen Abdel-Motaal 
Published: July 2006

Abstract
Benzylideneanilines react with 2,3-dichloro-1,4-naphthoquinone and 2,3-dicyano-1,4-naphthoquinone to give 2-arylamino-3-chloro-1,4-naphthoquinones and 2-arylamino-3-cyano-1,4-naphthoquinones respectively together with the corresponding aldehydes. Similarly benzylideneanilines react with 2-(dicyanomethylene)-1,3-indandione to give 2-arylamino-2-(1,3-dioxo-2-indanylidene)acetonitriles.
New Synthetic Route to 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imines through Photoamination of 5-Alkoxy- and 5-Hydroxy-5H-dibenzo[a,d]cycloheptenes Followed by a Transannular Reaction with Acetic Acid
Authors: Yasuda Masahide , Wakisaka Tomoko , Kojima Ryuji , Tanabe Kimiko , Shima Kensuke 
Published: July 2006

Abstract
The photoadditions of ammonia and alkylamines (RNH2) to 5-hydroxy- and 5-alkoxy-5H-dibenzo[a,d]cycloheptene derivatives (2) occurred at the C10–C11 double bond upon the irradiation of 2 with RNH2 in the presence of p-dicyanobenzene. The resulting 5-substituted 10-alkylamino-10,11-dihydro-5H-dibenzo[a,d]cycloheptenes were converted to 5-substituted N-alkyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imines by a treatment with AcOH.
Charge-Transfer Interaction and Molecular Arrangement in the Crystals of 2-(p-Nitrophenoxy)ethyl Ethers and Amines
Authors: Mazaki Yasuhiro , Mutai Kiyoshi 
Published: July 2006

Abstract
X-Ray crystallographic analysis of the Acceptor-(CH2)2-Donor type compounds, p-O2NC6H4OCH2CH2OAr (Ar = m- and p-Me2NC6H4, and m-Et2NC6H4) and p-O2NC6H4OCH2CH2N(CH3)C6H4OMe-p, has been carried out. Among these, only m-dimethylamino derivative (1) gives dark red prisms in which a close arrangement of the electron-donor and acceptor groups is observed. With regard to the central C–C bond in ArO–C–C–OAr′ or ArO–C–C–NAr′, three of the above-mentioned four compounds show gauche conformation: 1 is the exception. The preference of the gauche , probably characteristic of O–C–C–O (or –N) group, is suggested to be due to a small energy difference between the trans and gauche forms by using the MM2 and the PM3 approximation. Charge-transfer interaction energy in 1 as an intermolecular force is estimated to be barely large enough to make the trans conformation favorable over the gauche.
Chiral Discrimination on Polysaccharides Derivatives
Authors: Yashima Eiji , Okamoto Yoshio 
Published: July 2006

Abstract
Chromatographic enantioseparations, particularly resolution by high-performance liquid chromatography (HPLC), have advanced considerably in the past decade, and have become a practically useful method not only for determining their optical purity, but also for obtaining optical isomers. The preparation of a chiral stationary phase (CSP) capable of effective chiral recognition is the key to this separation technique. We have found that polysaccharide derivatives, particularly cellulose esters and phenylcarbamate derivatives of cellulose and amylose, are very effective CSPs, and can resolve a wide range of racemates, including drugs. A variety of polysaccharides derivatives involving tribenzoates and tris(phenylcarbamates) of cellulose and amylose were prepared and their chiral recognition abilities were evaluated as CSPs in HPLC. The chiral recognition and resolving ability of the derivatives depend greatly on the substituents introduced on the phenyl moieties. The introduction of electron-donating or electron-withdrawing substituents improved the chiral recognition ability. Among the many derivatives of polysaccharides, 3,5-dimethylphenylcarbamates of cellulose and amylose and cellulose tris(4-methylbenzoate) show high chiral recognition, which has allowed the resolution of more than 80% of the racemates tested. These CSPs can be used for both analytical and preparative separations of enantiomers. Some significant mechanistic aspects are also briefly reviewed.
Ultrafast Photochemistry of Ammonia Clusters: Formation and Decay of Hypervalent Molecular Clusters Containing the NH4 Radical
Authors: Fuke Kiyokazu , Takasu Ryozo 
Published: July 2006

Abstract
The photochemical reaction of ammonia clusters in the first excited state was studied by a femtosecond pump-probe technique and time-of-flight mass spectroscopy. Small ammonia clusters containing the NH4 radical were probed by a resonance enhanced two-photon ionization method. The NH4 radical is formed within 0.5 ps, and decomposes with a lifetime of 13 ps. The ammonia dimer ion was found to be formed mainly through the one-photon ionization of a new photolysis product such as an excited-state NH4*–NH2. This intermediate may correspond to a cage product in the predissociation process of larger ammonia clusters; its formation and decay times are ca. 1 ps and &gt; 1 ns, respectively. We also examined the lifetimes of NH4(NH3)n using the pump-probe technique with nanosecond lasers. The lifetime of NH4 was found to be elongated by more than 106 times in ammonia clusters. The mechanism of the formation and decay processes for these species as well as for the resonance-enhanced two-photon ionization of ammonia clusters were discussed on the basis of the present results in conjunction with theoretical results from literature.
An Interpretation of Convergent Linear Energy Relationships Observed for 1 : 1 Hydrogen-Bond Complexation of OH– and NH–Acids with Phosphorus Compounds in Carbon Tetrachloride
Authors: Mishima Shozi , Nakajima Tsuyoshi 
Published: July 2006

Abstract
A thermodynamic interpretation is presented of the convergent linear relationships observed among the log K (K; equilibrium constant) values of 1 : 1 hydrogen-bond complexation of nine OH– and NH–acids against five phosphorus compounds in CCl4. Straight lines converging on a single point are plotted from the log K values at different temperatures. The slopes of the lines correspond to the temperature ratio and the convergence point reflects the apparent constant value of ΔS° (−35.4 J mol−1 K−1). Sets of family-independent or family-dependent straight lines all of which converge on the same point can be plotted from the log K values of the acids (or bases) against two reference bases (or acids). The convergence point also reflects the constancy of the apparent ΔS° value and the slopes of the lines correspond to the ΔH° ratio. The thermodynamic features can be correlated with local structures of the acids and bases. The interpretation presented here can be applied to other systems and is of importance as a new view of 1 : 1 hydrogen-bond systems.
Solvent Extraction of Thallium(I) with Chelating Extractants Coordinating through Oxygen Atoms
Authors: Sekine Tatsuya , Tsuda Junko 
Published: July 2006

Abstract
The solvent extraction of thallium(I) in aqueous 0.1 mol dm−3 sodium nitrate solutions with seven chelating extractants [(HA), 1-phenyl-1,3-butanedione (Hbza); 1,3-diphenyl-1,3-propanedione (Hdbm); 4,4,4-trifluoro-1-phenyl-1,3-butanedione (Hbfa); 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione (Htta); 2-hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one (Hipt); 5,7-dichloro-8-quinolinol (Hdcox); and 1,1,1-trifluoro-4-mercapto-4-(2-thienyl)-3-buten-2-one (Hstta)] into chloroform was studied in the absence and presence of tetrabutylammonium ions (tba+) or trioctylphosphine oxide (TOPO). The TlA type chelates were extracted, and, except for Hbza and Hdbm, tba+TlA2−-type ternary complexes were extracted. However, the extraction of adduct chelates with TOPO was not obtained. A comparison of the stability, liquid–liquid partition, and acceptability of a further ligand in the organic phase was made with TlA, AgA, and LiA when A− was 1,1,1-trifuluoro-3-(2-thienyl)-2,4-butanedionate ion (tta−) and the ligand was TOPO or tta−.
Structures and Properties of Vanadium(III) Complexes with 1,2-Diaminoethane-N,N′-diacetate-N,N′-dipropionate and N,N-Bis(carboxymethyl)-β-alanate
Authors: Kanamori Kan , Kumada Junko , Yamamoto Mayumi , Okayasu Takako , Okamoto Ken-ichi 
Published: July 2006

Abstract
The crystal structures of K[V(eddda)]·2H2O (1) and [V(β-alada)(H2O)2]·H2O (2) were determined by X-ray crystallography, where eddda and β-alada denote 1,2-diaminoethane-N,N′-diacetate-N,N′-dipropionate and N,N-bis(carboxymethyl)-β-alanate, respectively. The crystal of 1 is monoclinic, space group P21/n, a = 10.2753(8), b = 11.3007(8), c = 15.278(2) Å, β = 104.857(9)°, V = 1714.7(3) Å3, Z = 4, and R = 0.052. The crystal of 2 is orthorhombic, space group P212121, a = 7.451(1), b = 11.852(2), c = 13.403(2) Å, V = 1183.6(3) Å3, Z = 4, and R = 0.053. Complexes 1 and 2 adopt a hexacoordinate structure in contrast to the heptacoordinate one of the closely related ethylenediamine-N,N,N′,N′-tetraacetate and nitrilotriacetate complexes. Complexes 1 and 2 yield oxo-bridged dinuclear complexes upon base hydrolysis. The reaction of 2 with CO32− results in the formation of the heptacoordinate species with the bidentate carbonato ligand.
A Novel Methylation of Allylic Alcohols Using cis-Dichlorobis(triphenylphosphine)platinum(II)–Tin(II) Chloride Dihydrate Complex Catalyst
Authors: Sakamaki Hiroshi , Kameda Noriyuki , Iwadare Tsukasa , Ichinohe Yoshiyuki 
Published: July 2006

Abstract
The reaction of allylic alcohols in benzene–methanol (3 : 2) solvent in the presence of cis-dichlorobis(triphenylphosphine)platinum(II)–tin(II) chloride dihydrate complex catalyst afforded allylic methyl ethers. The structure of the obtained compounds was identified by direct comparison with authentic sample. Cholest-4-en-3α-ol, with a quasi-axial hydroxy group, gave a quantitative yield of 3α-methoxycholest-4-ene. On the other hand, cholest-4-en-3β-ol, with a quasi-equatorial hydroxy group, yielded 3β-methoxycholest-4-ene preferentially, but it also yielded 3α-methoxy compound as a by-product, lowering the selectivity of the reaction.
Mass-Spectrometric Study on Ion–Molecule Reactions of CF3+ with PhX [X = H, CH3, and C2Hn (n = 1, 3, 5)] at Near-Thermal Energy
Authors: Tsuji Masaharu , Aizawa Masato , Nishimura Yukio 
Published: July 2006

Abstract
The gas-phase ion-molecule reactions of CF3+ with benzene, toluene, ethylbenzene, styrene, and ethynylbenzene have been studied at near-thermal energy using an ion-beam apparatus. The major product channels are electrophilic addition followed by HF elimination for benzene (93.4 ± 2.2%), toluene (84.3 ± 2.4%), and ethynylbenzene (76.9 ± 0.9%). The dominant product channels for ethylbenzene are electrophilic addition followed by C2H4 and C2H4+HF eliminations (78.9 ± 4.7%), while those for styrene are electrophilic addition followed by one or two HF eliminations and C2H2F2 elimination (91.7 ± 5.4%). Only ethynylbenzene gives an initial adduct ion with a small branching ratio of 6.2 ± 0.4%. As minor product channels, hydride transfer occurs for benzene (6.6 ± 2.2%) and toluene (7.8 ± 1.5%), and charge transfer takes place for toluene (7.9 ± 2.0%), styrene (8.3 ± 1.4%), and ethynylbenzene (6.2 ± 0.4%). The reaction mechanisms are discussed on the basis of product ion distributions and semi-empirical calculations of potential energies of reaction pathways.
Preparation of New Nitrogen-Bridged Heterocycles. 40. Synthesis of 1,4-Dihydropyrido[2,3-b]indolizin-4-one Derivatives
Authors: Kakehi Akikazu , Ito Suketaka , Hayashi Shigetoshi , Fujii Takashi 
Published: July 2006

Abstract
The title compounds, 1,4-dihydropyrido[2,3-b]indolizin-4-one derivatives, were prepared in moderate to good yields via the N-formylation of some 3-acetyl-2-(alkylamino)indolizines with triethyl orthoformate and acetic anhydride in the presence of zinc chloride followed by the intramolecular dehydration of the resulting 3-acetyl-2-(N-alkylformamido)indolizines under strong alkaline conditions.
Optical Resolution of dl-threo-2-(2,4-Difluorophenyl)-2-[1-(methylthio)ethyl]oxirane: Its Application to the Synthesis of SM-9164, a Biologically Active Enantiomer of Antifungal Agent SM-8668
Authors: Miyauchi Hiroshi , Ohashi Naohito 
Published: July 2006

Abstract
A racemate of threo-2-(2,4-difluorophenyl)-2-[1-(methylthio)ethyl]oxirane was separated into two enantiomers by reaction with a chiral carboxylic acid, followed by separation of the resultant diastereomers, hydrolysis of the ester, and dehydration of the 1,2-diol to the oxirane. This new optical resolution method was applied to the synthesis of SM-9164, a biologically active enantiomer of antifungal agent SM-8668. Thus, the optically active isomer of SM-8668 was prepared efficiently in eight steps from m-difluorobenzene.
Synthesis and Dynamic Stereochemistry of Di-1-azulenyl(1- and 2-naphthyl)methyl Hexafluorophosphates. Clear Evidence of the One-Ring Flip Mechanism of a Molecular Propeller by Controlling the Flipping Ring
Authors: Ito Shunji , Fujita Miwako , Morita Noboru , Asao Toyonobu 
Published: July 2006

Abstract
In order to control the flipping ring of a molecular propeller and to obtain clear evidence of a one-ring flip mechanism, stable carbocations, di-1-azulenyl(1-naphthyl and 2-naphthyl)methyl cations, bis(3-methyl-1-azulenyl)(1-naphthyl (5b) and 2-naphthyl (6b))methyl cations, and bis(3,6-di-t-butyl-1-azulenyl)(1-naphthyl and 2-naphthyl)methyl cations were synthesized by hydride abstraction of the corresponding hydrocarbons. These cations showed extreme stabilities with high pKR+ values (10.3—12.7). The dynamic stereochemistries of 5b and 6b were studied by temperature-dependent 1H NMR spectra, which were analyzed by a flip mechanism. While the 1H NMR signals of 6b did not resolve satisfactorily, the low-temperature 1H NMR spectra of 5b showed that the flipping ring of the molecular propeller was controlled by a one-ring flip of the 1-naphthyl group. These analyses afforded clear evidence of the one-ring flip mechanisms of (1-azulenyl)methyl cations.
Effects of Trehalose on the Water Structure in Yeast Cells as Studied by in vivo 1H NMR Spectroscopy
Authors: Sakurai Minoru , Kawai Hidetoshi , Inoue Yoshio , Hino Akihiro , Kobayashi Syouichi 
Published: July 2006

Abstract
Trehalose-containing and -lacking yeast cells are prepared, and in vivo 1H NMR spectra are measured in order to investigate effects of this sugar on water structure in the cells. The T2 relaxation times for the intracellular water protons are measured as a function of water content in the yeast cells. The results indicate that the intracellular water is categorized into at least two groups: highly immobilized water (T2 5 ms), assigned to bound water, and intermediate water. One of the most important findings is that the relative population of bound water is drastically increased by the accumulation of trehalose. About 80% of the intracellular water in the trehalose-containing yeast cells is attributed to bound water. Similar results are obtained for trehalose-containing and -lacking model membranes prepared from dipalmitoylphosphatidylcholine (DPPC). Additionally, DSC measurements are carried out to examine effects of trehalose on the gel–liquid crystalline transition temperature of the DPPC membranes. On the basis of these results, a brief discussion is given about the role of trehalose as a stress tolerance-inducer in cells.
Decomposition of Cyclohexanol on the Spinel System CuCr2−xFexO4
Authors: Ahmed Ashfaq , Oak S G , Darshane V S 
Published: July 2006

Abstract
The System CuCr2−xFexO4 has been studied with a view to correlate the catalytic behavior of spinels on the decomposition of cyclohexanol. All the compositions between 0.0 ≤ x ≤ 1.0 had cubic symmetry and p-type semiconductivity except the compound CuCr2O4 (x = 0.0) which showed tetragonal symmetry. The activation energy for the electronic conduction varied between 0.38 and 0.13 eV. The Seebeck coefficient (α) was found to increase with increases in ‘x’. Catalytic evaluation was done in the temperature range 200—400 °C using cyclohexanol as a probe molecule. Our results show CuCrFeO4 to be a better catalyst for cyclohexanol decomposition than CuCr2O4. The percent decomposition of alcohol increased with increases in mobility of charge carriers and decreases in values of activation energy. Further, dehydrogenation selectivity increased with increases in p-type behavior of the compositions from CuCr2O4 to CuCrFeO4. X-ray and IR studies indicated that the spinel catalysts are quite stable over the temperature range investigated.
Palladium-Catalyzed Double and Single Carbonylation of Aryl Halides and Allylic Compounds
Authors: Yamamoto Akio 
Published: July 2006

Abstract
After a brief introduction summarizing the author’s previous work concerning the double carbonylation of aryl halides catalyzed by palladium complexes, newly found catalytic processes (1) for converting allylic formates and chlorides into β,γ-unsaturated acids and (2) the double carbonylation of allylic chlorides to β,γ-unsaturated α-keto amides are described. Mechanisms which reasonably account for the catalytic processes are proposed on the basis of studies concerning the properties of the organopalladium complexes.
Dinuclear Oxomolybdenum(V) and Oxotungsten(V) Complexes of the Hexadentate Ligands N,N,N′,N′-Tetrakis(2-pyridylmethyl)ethylenediamine and Its Propylenediamine Analog
Authors: Hazama Ryoichi , Umakoshi Keisuke , Ichimura Akio , Ikari Shinji , Sasaki Yoichi , Ito Tasuku 
Published: July 2006

Abstract
Four new dinuclear oxomolybdenum(V) and oxotungsten(V) complexes, [M2O2(μ-O)2(μ-tpen-N,N′)]2+ and [M2O2(μ-O)2(μ-tppn-N,N′)]2+ (tpen = N,N,N′,N′-tetrakis(2-pyridylmethyl)ethylenediamine, tppn = N,N,N′,N′-tetrakis(2-pyridylmethyl)propylenediamine ((R)- and (R,S)-forms have been used); M = Mo, W), have been prepared. X-Ray structural analysis (except for the W–tppn complex) revealed ‘basket type’ structures similar to those of the edta and pdta analogs, [M2O2(μ-O)2(μ-edta-N,N′ or μ-pdta-N,N′)]2− (edta = ethylenediamine-N,N,N′,N′ -tetraacetate(4−); pdta = propylenediamine-N,N,N′,N′-tetraacetate(4−)).
The metal–metal distances of the Mo–tpen, Mo–tppn, and W–tpen complexes are 2.546(1), 2.541(2), and 2.561(1) Å, respectively. Asymmetric distortion along the Mo–Mo axis of the Mo–R-tppn complex is in the opposite direction to that of the corresponding R-pdta complex. The difference may be related to the longer Mo–N(pyridyl) distance and larger N(pyridyl)–Mo–N(pyridyl) angle of the tppn complex as well as the direction of skew conformation of five membered chelate rings M–N(pyridyl)–C–C–N(amine). Electronic absorption spectral patterns of the new complexes are generally similar to the corresponding edta complexes. Circular dichroism (CD) spectra of the R-tppn complexes in the region &gt;300 nm show a pattern nearly enantiomeric to those of the corresponding R-pdta complexes, indicating that the asymmetric distortion is retained in water and in acetonitrile. Kinetic parameters of the inversion of the pseudo-gauche conformation of diamine moiety in the tpen complexes were evaluated from the temperature dependence of 1H NMR spectra in acetonitrile. ΔH‡’s are significantly larger and ΔS‡’s are significantly more positive than those of the edta analogs. The inversion may take place through dissociative bond cleavage of the metal–N(pyridyl) bond. The new dimolybdenum complexes show two reversible one electron reduction processes (at −1.40 and −1.86 V vs. Ag/Ag+) in acetonitrile (0.1 mol dm−3). Electronic absorption spectrum of the Mo2(IV,V) mixed valence state was obtained using spectroelectrochemical techniques.
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A Heuristic Molecular-Dynamics Approach for the Prediction of a Molecular Crystal Structure
Authors: Tajima Nobuo , Tanaka Takayuki , Arikawa Tomoko , Sakurai Takashi , Teramae Shoichi , Hirano Tsuneo 
Published: July 2006

Abstract
A general method has been developed to predict the structures of molecular crystals without any constraints on the space symmetry nor on the lattice constants. A constant-pressure molecular dynamics (MD) technique, treating the lattice constants as variables, is employed in the search of candidate structures (“shaking” process). A heuristic MD search is proposed to reduce redundant sampling in the shaking process. The structures of the thus sampled species are further optimized in geometry by the steepest descent method (“quenching” process). This general method was coded in a program named MDCP (Molecular Dynamics for Crystal Packing), and was applied to the prediction of the crystal structures of CO2, benzene, and pyrimidine molecules, as test examples. For CO2 and benzene crystals, the experimentally observed structures were well reproduced through our method. For pyrimidine, however, a slight difficulty was observed under the atom–atom potentials employed here, although near-miss structures were frequently encountered.