bluuebunny/crossref_metadata_2025_split huggingface dataset:
Steroid‐bismetalloporphyrin as enzyme model of cytochrome P‐450 monooxygenase
Authors: Shu‐Hua Chen , Shang‐Jun Li , Yu‐Liang Wang 
Published: September 2010

AbstractThe model compounds of androgenic steroid‐bismetalloporphyrins 3a—3d and androgenic monometalloporphyrins 2a—2d have been synthesized. Catalytic study in two‐phase condition on epoxidation of styrene under the catalysis of model catalysts shows that the catalytic performances of steroid‐bismetalloporphyrin is superior to steroid‐metalloporphyrin and the corresponding simple metalloporphyrin. The excellent catalytic property of steriod‐bismetalloporphyrin can be rationalized as the hydrophobic action of steroid framework and the cooperative action of two metalloporphyrins in catalysis.
A new strategy for the synthesis of unsymmetrical phosphotriesters
Authors: Jun Hu , Yi‐Xiang Ding 
Published: September 2010

AbstractA new strategy for the synthesis of unsymmetrical phosphotriesters was reported: an alcohol was converted to unsymmetrical dialkyl phosphites firstly, which then reacted with the second alcohol or phenol to afford required unsymmetrical triesters in the presence of iodine in high yields under exceptionally mild conditions.
A facile approach for the construction of the oxetane ring from 5α‐acyloxy‐△4(20)‐taxoids
Authors: Rui‐Wu Liu , Da‐Li Yin , Ji‐Yu Guo , Xiao‐Tian Liang 
Published: September 2010

AbstractAn oxetane ring can be constructed from 5 α‐acyloxy‐Δ4(20)‐taxoids. The facile intramolecular acyl migration from 5‐ to 20‐position under slightly basic conditions enabled the construction of the oxetane ring in a convenient short cut, whereas the acyl migration from 2‐ to 20‐position left the 2‐hydroxyl accessible to a later benzoylation. An unexpected five‐membered 4‐0, 20‐0 sulfite ring was formed in the attempted construction of the oxetane ring with 5α‐triflate as a leaving group. After the construction of the oxetane ring, treatment with strong base LiHMDS and acetyl chloride gave the expected 4‐0‐acetate while treatment with acetic anhydride and DMAP gave a 4‐0‐acetoacetate.
Density Functional Theory (DFT) studies on the ground state of NO3(2A′2) radical and the first triplet state of NO3+cation
Authors: Xiao‐Yan Cao , Gong‐Yi Hong , Dian‐Xun Wang , Le‐Min Li , Guang‐Xian Xu 
Published: September 2010

AbstractDensity Functional Theory (DFT) studies on the ground states (2A′2) of NO3 radical and on die ground state (1A′;1) and the first triplet state (3E″) of NO3+ cation provide an unambiguous prediction about their geometrical structure: the ground states of both NO3 radical and NO3+ cation have D3h symmetry and the geometrical configuration of me first triplet state 3E″ of NO3+ cation has C2v symmetry. It is shown that as for as the ionization energy calculations on NO3 radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange‐correlation energy are included during self‐consistent iterations or they are included as perturbations after the self‐consistent iterations.
Kinetic and thermodynamic properties of the aerial oxidation of hydroquinone in developer solutions
Authors: Asadollah Nasehzadeh , Hossain Resa, Sayyed , Azita Khosravan 
Published: September 2010

AbstractThe aerial oxidation kinetics of hydroquinone in a freshly prepared developer solution at different temperatures and pHs has been studied. The activation parameters, Ea, ΔG#, ΔS#, ΔH# and enthalpy of formation of activated complex, ΔH0f(X# ), are determined. The large negative value of free energy of activation ΔG# proves that hydroquinone extremely tends to be oxidized by air at optimum temperature (20°C and optimum pH (10.5) and converts to the activated complex semiquinone. It was also found that if the pH of the developer solution is increased from 9.3 to 10.5 the reaction rate will increase by a factor of 2.
Photolysis of hexaarylbiimidazole sensitized by dyes and application in photopolymerization
Authors: Fang Gao , Jin‐Qi Xu , Xiao‐You Song , Li‐Dong Li , Yong‐Yuan Yang , Shu‐Jing Feng 
Published: September 2010

AbstractKinetic studies on the near‐UV photo‐initiating polymerization of methylmethacrylate (MMA) sensitized by dye/hexaarylbiimidazole systems were carried out. When exposed to high‐pressure mercury lamp (filtered by Pyrex glass), dye/hexaarylbiimidazole system undergoes quick electron transfer and free radicals are produced. RSH, as hydrogen donor, can improve the polymerization efficiency of MMA. Comparisons of influence of different dyes and different RSH on the conversion of MMA photopolymerization were carried out. Excellent results have been obtained in photoimaging studies, e.g. a minimum exposure energy of the photosensitive systems of 8 mJ/cm2 can be reached and the resolution of presensitized printing plate was ca. 10 μm.
A density functional study on the electronic structures of TiN solid
Authors: Jun‐Qian Li , Yong‐Fan Zhang 
Published: September 2010

AbstractThe electronic structures of TIN bulk have been studied by using different theoretical formalisms, and the DFT method, especially the BLYP method can produce reasonable results. The band structure of TIN(00l) surface is also investigated and two σ type surface states are presented in our results. The state located at 2.9 eV below EF in angle resolved photoemission in (ARPES) is well reproduced in this work, which consists essentially of 2pz orbital of surface N atom. Another surface state is associated with the bands originated from 3d orbital of surface Ti atom. Furthermore, the elastic constants of TiN are also calculated by using BLYP method.
Electrical characteristics of chlorophyll‐a polyvinyl alcohol photovoltaic cells
Authors: Yun‐Yu Han , Zhao‐Yu Diao , Huai‐Xiang Li , Yan‐Hui Chi 
Published: September 2010

AbstractA type of photovoltaic cell was made by sandwiching micro‐crystalline chlorophyll‐a (chla) layer and polyvinyl alcohol (PVA) film between two semiconductive optical transparent SnO2 electrodes, such as SnO2/chla/PVA/SnO2. The cell showed a dark rectifying effect and presented photovoltaic properties on illumination, which was illustrated by the charge distribution in the cell. It was suggested mat the SnO2/chla junction might be responsible for photovoltage and the chla/ PVA for the charge separation upon irradiation of visible light. The equivalent electric circuit was discussed and its equivalent component values were calculated.
Synthesis, characterization and magnetism of binuclear cobalt (II) complexes bridged by tetracarboxylato groups
Authors: Cui‐Wei Yan , Yan‐Tuan Li , Dai‐Zheng Liao 
Published: September 2010

AbstractThree new binuclear cobalt (II) complexes with extended tetracarboxylato‐bridge have been synthesized and characterized, namely [Co2 (PMTA) (bpy)4] (1), [Co2(PMTA)‐(phen)4] (2) and [Co2(PMTA)(NO2phen)4 (3), where PMTA represents the tetraanion of pyromellitic acid, and bpy, phen, NO2‐phen denote 2,2‐bipyridine, 1,10‐phenanthroline; 5‐nitro‐1, 10‐phenanthroline, respectively. Based on elemental analyses, molar conductivity measurements, IR and electronic spectra studies, it is proposed that these complexes have PMTA‐bridged structures and consist of two cobalt(II) ions, each in a distorted octahedral environment. These complexes were further characterized by variable temperature magnetic susceptibility measurements (4–300 K) and the observed data were successfully simulated by th e equation based on the spin Hamiltonian operator, Ĥ=−2J Ŝ1·Ŝ2, giving the exchange integral J= −1.02 cm−1 for 1, J= −1.21 cm−1 for 2 and J = −1.18 cm−1 for 3, respectively. These results revealed the operation of antiferromagnetic spin‐exchange interaction between the two Co(II) ions within each molecule.
Practical synthesis of new functionalized tetraphenylenes
Authors: Da‐Ming Du , Ling‐Ping Zhou , Jian‐Wu Wang , Shao‐Kun Wang 
Published: September 2010

AbstractThe practical synthesis procedure of substituted tetraphenylene derivatives involving the synthesis of a precursor for 4,7‐dimethoxyisobenzofuran and Diels‐Alder addition of 4,7‐dimethoxyisobenzofuran generated in situ to 5,6,11,12‐tetradehydrodibenzo[a,e]cyclooctene, followed by a low valent titanium mediated deoxygenation to give 1,4,11,14‐tetra‐methoxy‐dibenzo[b, n]tetraphenylene, which can be further demethylated to the corresponding phenolic compound, which was acetylated to afford 1,4,11,14‐tetraacetoxy‐dibenzo[b,n] tetraphenylene.
Off‐diagonal long‐range order of the wave function in terms of the alternate molecular bonding geminals
Authors: Wen‐Cai LÜ , Chia‐Chung Sun 
Published: September 2010

AbstractIt is shown that in the quantum structural approach to high‐Tc superconductivity, the wave function in terms of the alternate molecular bonding geminals possesses off‐diagonal long‐range order (ODLRO).
Resistance of the anodic PbO film formed in sulfuric acid solution
Authors: Hou‐Tlan Liu , Hai‐He Liang , Jiong Yang , Wei‐Fang Zhou 
Published: September 2010

AbstractThe resistance of the anodic PbO film formed on lead at 0.9 V (vs. Hg/Hg2SO4) in 4.5 mol/dm3 H2SO4 was measured using alternating‐current impedance method. The resistance of the anodic PbO film was found to be close to that of the interstitial liquid among the PbO particles in the film, suggesting mat the interstitial liquid may serve as the major passage for ion transportation during the film growth.
Synthesis electro structure and spectral property of oligo(phenylene vinylenes) with different chain lengths
Authors: Jing‐Zhi Sun , Fang Wu , Wen‐Jing Tian , Yu‐Guang Ma , Yu Chen , Jia‐Cong Shen 
Published: September 2010

AbstractThe syntheses of a series of oligo (phenylene vinylenes) (OPVs) were described. The extended π‐chains were built up by sequences of Wittig reactions. Their electronic structures were systematically studied with absorption spectra, photo‐luminescent spectra. The influences of the effective conjugation length on the performance of the light emitting devices were investigated.
Separation of chiral phosphorus compounds on the substituted β‐cyclodextrin stationary phase in normal‐phase liquid chromatography
Authors: Hyi Chen , Xian‐Yu Lu , Ru‐Yu Gao , Jia Zhou , Qin‐Sun Wang 
Published: September 2010

AbstractThe separation of enantiomers of a series of eighteen novel nitrogen mustard linked phosphoryl diamide derivatives was investigated on the prepared phenyl carbamate derivative β‐cyclodextrin bonded phase in normal‐phase HPLC. Some of the enantiomers could be separated in baseline. The chiral recognition mechanism was also suggested for the separation of chiral phosphorus organic compounds.
Synthesis and crystal structure of polymer cobalt(II) complex, 1,2,4,5‐benzenetetracarboxylate hexaimidazole tetraaqua cobalt (II) tetrahydrate
Authors: Shun Wang , Mao‐Ling Hu , Jl‐Xin Yuan , Ya‐Qian Cheng , Juan‐Juan Lin , Zhen‐Yan Huang 
Published: September 2010

AbstractThe crystal structure of the title complex { [ Co (TCB)2/2‐(IMI)2(H2O)2][Co(IMI)4(H2O)2]}[(H2O)4 (where TCB = 1,2,4,5‐benzenetetracarboxylic anion; IMI= imidazole) has been determined by X‐ray diffraction method. Crystal data for {[Co(TCB)2/2(IMI)2(H2O)2][Co(IMI)4(H2O)2]}‐(H2O)4: triclinic, space group P 1, a = 1.0647(2) nm, b =1.1165(1) nm, c = 1.00361(1) nm, α = 91.56(1)°, β = 111.34(1)°, γ= 115.642(10)°, V = 0.9772(3) nm3, Z = l. The polymer cobalt(II) complex has a novel three‐dimension network structure. Co(1) atom and Co(2) atom both are coordinated in an octahedral arrangement and located in the center of the coordination anion and the center of the coordination cation, respectively. Moreover four carboxyl groups of TCB are divided into two types, two para‐carboxyl groups bridge Co (1) atom in monodentate fashion and other two para‐carboxyl groups are in free.
Synthesis, characterization and magnetism of μ‐chloranilato binuclear chromium (III) complexes
Authors: Yan‐Tuan Li , Cui‐Wei Yan , Yong Chen , Xian‐Cheng Zeng , Dai‐Zheng Liao 
Published: September 2010

AbstractFive new chloranilato‐bridged binuclear chromium (III) complexes have been synthesized and Identified as [Cr2(CA)L4]‐(ClO4)4[L denotes 5‐methyl‐1,10‐phenanthroline (Me‐phen); 2,9‐dimethyl‐1,10‐phenanthroline (Me2‐phen); 5‐chloro‐1,‐10‐phenanthroline (Cl‐phen); diaminoethane (en) or 1,3‐diaminopropane (pn)], where CA represents the dianion of chloranilic acid. Based on elemental analyses, molar conductivity and magnetic moment of room‐temperature measurements, and IR and electronic spectral studies, it is proposed that these complexes have CA‐bridged structures and consist of two chromium (III) ions, each in an octahedral environment. The complexes [Cr2(CA)(Me‐phen)4](ClO4)4(1) and [Cr2(CA)(Me2‐phen)4](CIO4)4(2) were further characterized by variable temperature (4.2–300 K) magnetic susceptibility measurements and the observed data were successfully simulated by the equation based on the spin Hamiltonian operator, Ĥ= ‐2 JŠ1·Ŝ2, giving the exchange parameterJ= ‐7.8 cm−1for (1) andJ= ‐6.5 cm1for (2). This result indicates that there is weak ant ferromagnetic spin‐exchange interaction between the two chromium (III) ions within each molecule.
Enantioselective addition of EtzZn to aldehydes catalyzed by chiral aliphatic β‐amino alcohols
Authors: Zong‐Xuan Shen , Xue‐Nong Xu , Xiao‐Feng Liu , Li‐Fen Zhang , Ya‐Wen Zhang 
Published: September 2010

AbstractThis paper describes the preparation of two new optically active aliphatic β‐amino alcohols (R)‐5,5‐dimethyl‐2–(dimethylamino)‐1, 1‐diphenyl‐1‐bersanol (la) and (S)‐8,8‐dimethyl‐2–(dimethylamino)‐1, 1‐diphenyl‐1‐nonanol (1b). They were synthesized by methylation of the corresponding β‐amino alcohols 2a and 2b. Compounds 1a and 1b catalyze the addition of diethylzinc to various aldehydes enantioselectivity. The catalyst structure‐enantioselectivity relationships were discussed.
Synthesis of novel herbicidal sulfonylureas
Authors: Guang‐Fu Yang , Hua‐Zheng Yang 
Published: September 2010

AbstractNovel sulfonylurea derivatives containing five‐membered heterocycle 3a—1 and 4a—d were synthesized in good yields by the regioselective addition of aryl sulfonylisocyanates 1 to 5‐amino‐3‐benzyl(aryl) thio‐1,2,4‐triazoles and its pyrazole analogues 2. The structures of all these compounds were evaluated by elemental analyses and 1H NMR spectroscopy. The preliminary biological tests showed that the products displayed herbicidal activity against rape to some extent.
Synthesis of some new fused coumarin derivatives
Authors: Ibrahim Mohey El‐Deen , H.K. IBRAHIM , F.F. MAHMOUD 
Published: September 2010

Abstract2‐Hydrazino‐4‐hydroxy‐5H‐[1]‐benzopyrano‐[4,3‐d]‐pyrimidin‐5‐one (3) was prepared via condensation of 2 with hydrazine hydrate. Treatment of 3 with methylene chloride, ethyl chloroformate, ethyl chloroacetate and benzaldehyde yielded the corresponding 2 ‐ ( substituted ) hydrazino ‐ 4 ‐hydro‐xy‐5H‐[1]‐benzopyrano‐[4,3‐d]‐pyrimidin‐5‐one (4, 5, 6, and 10), followed by cyclization of 4, 5 and 6 with dimethyl formamide and fused sodium acetate under reflux, while compound 10 was cyclized with bromine and sodium acetate in acetic acid. Compound 3 reacted with β‐(toloyl) acrylic acid, ethyl α‐cyano‐p‐methoxycinnamate, diethyl malonate and acetyl chloride affording the corresponding 2‐(substituted) hydrazino‐4‐hydroxy‐5H‐[1]‐benzopyrano‐[4,3‐d]‐pyrimidin‐5‐one (12, 13, 14, 15 and 16).
Synthesis of polyamide containing pyrrole and imidazole amino acids
Authors: Jun‐Hua Xiao , Wei‐Qiang Huang , Fei‐Li Tang , Gu Yuan , Alberts. C. Chan , Daniel Lee, K‐L 
Published: September 2010

AbstractA polyamide containing N‐methylpyrrole (Py) and N‐methylimidazole (Im) amino acids was synthesized by coupling two of the four‐ring oligopeptide chains using DCC/ HOBT as promoting additives. The structure of the polyamide was confirmed by IR, NMR and MS spectra.
Study of the aggregation of 1‐alkanoylperylenes in 1,4‐dioxane‐H2O binary solvents—Derivation of a new empirical equation relating CAgC to both chain‐length and solvent aggregating power
Authors: Ji‐Liang Shi , Jia‐Yi Xu , Hu‐Nan Yi , Xi‐Kui Jiang 
Published: September 2010

AbstractAggregation behaviors of 1‐alkanoylperylenes (Pe‐n, n = 4, 8, 12) driven by hydrophobic‐lipophilic interaction (HLI) have been investigated in dioxane (DX)‐H2O binary aquiorgano solvents by means of fluorescence spectroscopy. A novel empirical equation, which rationalizes CAgC (critical aggregate concentration) dependence of the aggregates both on the chain‐length of the substituent alkyl group and on the solvent aggregating power (SAgP) for Pe‐n, has been derived.
Synthesis, molecular structure and intramolecular aromatic‐ring stacking interaction of a novel binuclear Cu(II) complex with 1,10‐phenanthroline and phenylacetate
Authors: Xue‐Yi Le , Xiao‐Hua Zhou , Kai‐Bei Yu , Liang‐Nian Ji 
Published: September 2010

AbstractThe complex [Cu (phen)2(POAc)3 ]ClO4·4h2O has been synthesized and investigated by elemental analysis, IR spectroscopy and X‐ray diffraction methods, where phen = 1,10‐phenanthroline, POAc− = phenylacetate group). The complex crystallizes in the triclinic space group Pi with two molecules in a unit cell of dimensions a = 1.0579(2) nm, b = 1.2423(3) nm, c = 1.9190(4) nm, a = 71.84(1)°, β = 80.50(2)°, Y = 88.60(1)°, V = 2.3625(9) nm3, R =0.0407 and Rw = 0.0656. The complex results from bridging of two Cu (phen)2+ units by three carboxylate groups, and each Cu2+ ion is in a distorted square pyramidal geometry with two nitrogen atoms of phen and three carboxylate oxygen atoms of POAc−. It has been showed that intramolecular stacking interactions occur between the phenyl moieties of POAc− and aromatic rings of phen, leading to a novel molecule structure with two coordinating modes of carboxylate ligands, of which two phenylacetates are μ2—carboxylate—O‐bridging ligands, and the other is a μ2—carboxylate—O,O′‐bridging ligand.
Synthesis, characterization and application of soluble fullerenated polymer materials
Authors: Chen Yu , Cai Rui‐Fang , Huang Zu‐En , Wang Jing‐Xia 
Published: September 2010

AbstractThis article only deals with the topic of intense interest to us and to a considerable extent of our own experimental results on the synthesis, characterization and application of C60‐containing functional polymers such as poly(N‐vinylcarbazole), polystyrene and polyacrylonitrile‐based fullerene polymers. The results demonstrate that [60]fullerene and be directly incorporated into a variety of functional polymers by copolymerization or grafting, but also can be used to modify or improve the electronic, optical and physicochemical properties of polymers. Both the stereo‐electroniceffect and me steric hindrance of C60 have an important influence on the structure and physicochemical properties of the parent polymer.
Self‐assembled gold nanoparticles on functionalized gold(111) studied by scanning tunneling microscopy
Authors: Peng Zhang‐Quan , Wang Er‐Kang 
Published: September 2010

AbstractNanogold colloidal solutions are prepared by the reduction of HAuClO4 with sodium citrate and sodium borohydride. 4‐Aminothiophenol (ATP) self‐assembled monolayers (SAMs) are formed on gold(111) surface, on which gold nanoparticles are immobilized and a sub‐monolayer of the particles appears. This sub‐monolayer of gold nanoparticles is characterized with scanning tunneling microscopy (SIM), and a dual energy barrier tunneling model is proposed to explain the imageability of the gold nanoparticles by SIM. This model can also be used to construct multiple energy barrier structure on solid/ liquid interface and to evaluate the electron transport ability of some organic monolayers with the aid of electrochemical method.
Synthesis, spectra and conductivity of 1‐D polymers of nickel(I)‐and copper(II )‐porphyrazine with sulfur bridges
Authors: Peng Zheng‐He , Wang Shou‐Xing , Yang Li‐Fen , Qin Zi‐Bin 
Published: September 2010

AbstractThe title polymers PNIPzS4 and PCuPzS4 were synthesized by reaction of phthalonitrile and 2,3,5,6‐tetracyano‐1,4‐dithiin with corresponding metal salt. Their structures and properties were characterized by associating the experimental results with MO and Cl calculations of the dimer molecule as model polymer in the ZINDO method. It has been found that the PNiPzS4 (or PCuPzS4) shows the semiconductivity at T < 253 K (or 260 K) and T > 278 K (or 286 K) and the conductivity increase with a hoist of temperature at 253 K (or 260 K) < T < 278 K (or 286 K). The conductivity σ of the PNiPzS4 and PCuPzS4 under pressure 13.73 MPa is 1.56×10−4 and 9.33×10−5 S/cm, respectively.
A new class of rhodium complexes containing free donor atoms and their intramolecular substitution reaction
Authors: Jiang Hua , Diao Kai‐Sheng , Pan Ping‐Lai , Zhang Shu‐Feng , Yuan Guo‐Qing 
Published: September 2010

AbstractA new class of rhodium complexes with high catalytic activity as well as excellent stability, which was used as catalyst for carbonylation of methanol to acetic acid, is reported. It contains free donor (namely un‐coordinated donor) atoms which enable to improve its stability by intramolecular substitution reaction. Its synthesis, characteristic and catalytic reaction were discussed here.
Photoinduced charge injection from excited triplet hypocrellin B into TiO2 colloid in ethanol
Authors: Wu Tao , Shen Jian‐Quan , Tian Chun‐Hong , Song Ai‐Min , Li Wen , Chen Shen , Zhang Man‐Hua , Shen Tao 
Published: September 2010

AbstractPhotosensitization of TiO2 colloid by hypocrellin B (HB), a natural photodynamic pigment with extremely high photostability, has been studied by surface enhanced Raman spectroscopy (SERS), laser flash photolysis and electron paramagnetic resonance (EPR) techniques. The photosensitization of TiO2 occurred practically from the exited triplet dye and the electron injection rate constant is 1.3×106 s−1. The influences of donor and acceptor on the electron injection were investigated.
Synthesis and structure of neutral double helicate
Authors: Su Xun‐Cheng , Zhou Zhi‐Fen , Zhu Shou‐Rong , Lin Hua‐Kuan , Weng Lin‐Hong , Leng Xue‐Bing , Chen Yun‐Ti 
Published: September 2010

AbstractA new approach to generating supramolecular architectures, based on easy‐to‐prepare schiff base ligands, is described together with its application to the self‐assembly of supramolecular neutral double helicates.
Studies toward the synthesis of dienophile unit of methyl sartotuoate
Authors: Chen Xin‐Chao , Fan Chim‐Feng , Xu Xing‐Xiang 
Published: September 2010

AbstractThe preparation of C3‐C14 fragment of the dienophile unit of methyl sartotuoate is described. The key steps included Roush reaction and CuI catalyzed epoxy‐opening reaction of i‐PrMg‐Br.
Fluorescence quenching of anthracene by N, N‐diethylaniline in the O/W microemulsion
Authors: Guo Xia , Xu Hui , Guo Rong 
Published: September 2010

AbstractPhotoinduced electron‐transfer system of anthracene‐N, N‐diethylaniline (MA) was studied in the oil in water (O/W) microemulsions formed by SDS (sodium dodecyl sulfate), BA (benzyl alcohol) and H2O. The time‐resolved fluorescence study showed mat the fluorescence quenching of the excited anthracene by DEA occurs at the interface of the O/W microemulsions. Besides as the quencher of the excited anthracene, N, N‐diethylaniline could act as a cosurfactant to change the structures of the microemulsions, Just as BA did. The quenching rate constants for the different structures of the system were determined.
A theoretical study on the intermolecular interaction of energetic system—Nitromethane dimer
Authors: Li Jin‐Shan , Xiao He‐Ming , Dong Hai‐Shan 
Published: September 2010

AbstractThree optimized geometries of nitromethane dimer have been obtained at the HF/6–31G* level. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy. Computed results indicate that the cyclic structure of (CH3NO2)2 is the most stable of three optimized geometries, whose corrected binding energy is 17.29 kJ·mol−1 at the MP4SDTQ/6–31G*/HF/6–31G* level. In the optimized structures of nitromethane dimer, the inter‐molecular hydrogen bond has not been found; and the charge‐transfer interaction between CH3NO2 subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.