bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes
Authors: Xue‐Dong Gong , He‐Ming Xiao , Hai‐Shan Dong 
Published: September 2010

AbstractThe geometries, heats of formation and electronic structures of 15 azido‐derivatives of 1,2,3‐TNB (I), 1,2,4‐TNB (II) and 1,3,5‐TNB (III) have been studied using quantum chemical AM1 method at HF level. The effect of azido substitution on the structures and properties of TNBs has been discussed and the relative stability of the title compounds has been established. The processes of the decomposition of the title compounds by breaking C‐NO2, C‐N3 and CN‐N2 bonds are investigated at UHF‐AM1 level. It is shown that the decomposition of the title compounds may be initiated by the cleavage of both C‐NO2 and N‐N2 bonds.
Stereospecific hydrohalogenation reactions of electron‐deficient alkynes
Authors: Xi‐Yan Lu , Sheng‐Ming Ma 
Published: September 2010

AbstractStereospecific hydrohalogenation reactions of electron‐deficient alkynes, i.e., 2‐alkynoic acids, 2‐alkynoates, 2‐propynamides, 2‐propynenitrile, 1‐alkynyl phosphonates/phosphine oxides, 1‐alkynyl sulfoxides/triflones, and 1‐alkynyl iodonium salts with lithium or sodium halides to afford Z‐alkenyl derivatives and their applications in synthesis of important intermediates as well as natural products were reviewed.
Density of supercritical CO2‐tetrahydrofuran binary mixture and the partial molar volume of the cosolvent
Authors: Qun Xu , Bu‐Xing Han , Hai‐Ke Yan 
Published: September 2010

AbstractThe densities of supercritical CO2‐tetrahydrofuran (cosolvent) binary mixture were measured at temperatures in range of 308.15 to 323.15 K and at pressure up to 16.5 MPa. The concentrations of tetrahydrofuran were from 0 to 0.57 mol/L. The partial molar volume of tetrahydrofuran was calculated based on the relationship between the density of the mixture and the concentration of the cosolvent. It is observed that the partial molar volume of the cosolvent is negative and the absolute value decreases with increasing pressure and the concentration of the cosolvent.
Application of organic selenides and tellurides in organic synthesis
Authors: Xian Huang , Yun Ma 
Published: September 2010

AbstractThis paper describes the progress on the synthesis of organic selenides and tellurides and their application in organic synthesis. Low dent selenium and telluronium compounds having high reducing selectivity can be used to form carbon‐hydrogen bonds an special reducing reagents. Telluronium ylides can react with aldehydes and ketones by Wittig‐type condensation to produce (E)‐configuration alkenes stereoselectively. α‐Phenylselanyl arsonium ylides were prepared by transylidation reaction of arsonium ylides with phenylselanyl halides which can undergo Wittig‐type reactions with carbonyl compounds to give (Z)‐α‐selanyl‐α,β‐unsaturated compounds with high stereoselectivity. Zirconium, tin, boron, halogen, metal or hetero‐atom were introduced in organoselenium and telluronium compounds an new difunctional group reagents. Under transition metal catalysis, the corresponding cross coupling reactions provide new methods of formation of carbon‐carbon double bonds, which were used in the stereoselective synthesis of the alkenes.
Chemical behaviours of 3‐[1′‐chloro‐3′‐(2″‐phenyl‐1″,3″‐oxazol‐5″‐one=4″‐ylidene)propen‐1′‐yl]coumarin towards some nucleophilic reagents
Authors: Mohey El‐Deen, Ibrahim 
Published: September 2010

AbstractThe chemical behaviours of 3‐[1′‐chloro‐3′‐(2″‐phenyl‐1″,3″‐oxasol‐5″‐one‐4″‐ylidene)‐propen‐1′‐yl]coumarin towards nucleophilic reagents (such as hydrolysis, aminolysis, hydroxyl‐aminolysis, methanolysis and hydrazinolysis) were described.
Synthesis of heterocyclic compounds from 2‐phenyl‐1,2,3‐triazole‐4‐formylhydrazine
Authors: Liu Fang‐Ming , Yu Jian‐Xin , Lu Wen‐Jie , Liu Gang , Liu Yu‐Ting , Chen Yao‐Zu 
Published: September 2010

Abstract2‐Phenyl‐1, 2, 3‐triazole‐4‐formylhydrazine (2) was prepared by hydrazinolysis of the corresponding ester 1. Reaction of 2 with CS2/KOH gave the oxadiazole derivatives (3) which via Mannich reaction with different dialkyl amines furnished 3‐N, N‐dialkyl derivatives (4a–c). Also, condensation of 2 with appropriate aromatic acid in POCI3 yielded oxadiazole derivatives (5a–c), or with aldehydes and ketones afforded hydrazones (6a–c). Cyclization of (6a–c) with acetic anhydride gave the desired dihydroxadiazole derivatives (7a–c). On the other hand, reaction of dithiocarbazate (8) with hydrazine hydrate gave the corresponding triazole derivative (9) which on treatment with carboxylic acids in refluxing POCI3 yielded s‐triazole [3, 4–b]‐1, 3, 4‐thiadiazole derivatives (10a–b). The structures of all the above compounds were confirmed by means of IR, 1H NMR, MS and elemental analysis.
Synthesis and mesomorphic properties of trifluorobenzoate liquid crystal
Authors: Yang Yong‐Gang , Wen Jian‐Xun 
Published: September 2010

AbstractFour series of trifluorobenzoate liquid crystals have been synthesized. Their phase transition temperatures have been also measured by texture observation in a polarizing microscope and confirmed by DSC. The influence of the lateral fluoro‐substitution and triple bond has been also discussed.
A new procedure to enols of 2‐acylmethyl‐4, 4‐dimethyl‐2‐oxazolines under ultrasonically dispersed potassium system
Authors: Chen Xu , Wang Xiao‐Lun , Lian Hong‐Zheng , Chen Ji‐Jun , Pan Yi , Shi Yao‐Zeng 
Published: September 2010

AbstractVarious enols of 2‐acylmethyl‐4, 4‐dimethyl‐2‐oxazolines were prepared in moderate yields via ultrasonically catalyzed reactions of 2, 4, 4‐trimethyl‐2‐oxazoline with arenecarboxylic esters in the presence of UDP‐t‐BuCl‐i‐Pr2NH system.
Cycloaddition of benzoheteroazepine II Reactions and conformations of cycloadducts on 1, 5‐benzothiazepines and 1,5‐benzodiazepines with nitrile imine and nitrile oxides
Authors: Xu Jia‐Xi , Wu Hai‐Tao , Jin Sheng 
Published: September 2010

AbstractBenzodiazepine and benzothiazepine derivatives have been well known as therapeutically important compounds. Four new tricyclic heterocyclic compounds, 3a, 4, 5, 11‐tetrahydro‐3H‐l,2, 4‐triazalo [4, 3‐d] [1, 5] benzothiazepines (3), 3a, 4, 5, 11‐tetrahydro‐3H,6H‐1, 2, 4‐triazolo[4, 3‐d] [1, 5]benzodiazepine (4), 3a, 4, 5, 11‐tetrahydro‐1, 2, 4‐oxadiazolo [4, 5‐d] [1, 5]benzothiazepines (5, 6) and 3a,4, 5, 11‐tetrahydro‐6H‐1, 2, 4‐oxadiazolo[4, 5‐d] [1, 5] benzodiazepines (7, 8), have been synthesized by 1, 3‐dipolar cycloaddition reactions of 2, 3‐dihydro‐1, 5‐benzothiazepines and 2, 3‐dihydro‐1H‐1, 5‐benzodiazepine with benzonitrile N‐phenylimine and benzonitrile oxides, receptively. The conformations of some cycloadducts and cycloaddition mechanism are described.
Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole
Authors: Chen Zhao‐Xu , Xiao He‐Ming , Gao Bao‐Hua 
Published: September 2010

AbstractFully optimized geometries and electronic structures of amino derivatives of tetrazole are obtained at MP2/6‐31G* level. The tetrazole rings are planar and aromatic for all the amino derivatives of tetrazole. The amino group is not co‐planar with the ring and its conformation is mainly determined by the lone pair electronic repulsion between the substituents and the ring. N(4) atom is more negatively charged and is the most probable coordination site. The energy gaps between LUMOs and HOMOs of 2H‐aminotetrazoles and C‐aminotetrazole neutrals are smaller than those of the corresponding 1H‐isomers and N‐aminotetrazole neutrals respectively. The IR frequencies, thermodynamic properties and temperature‐dependent functions for heat capacities in the fom (a + bT + cT2) in the 300–1000K range are reported.
Application of charge transfer reaction in the pharmaceutical analysis—Determination of chlorhexidine acetate
Authors: Li Hua‐Kan , Zhao Feng‐Lin , Tong Shen‐Yang 
Published: September 2010

AbstractA spectrophotometric method for the determination of chlorhexidine acetate is described. The reaction between chlorhexidine acetate and chloranil took place in an alcohol‐acetone solution at room temperature. The composition of the charge transfer complex is 1:2. Beer's law is obeyed in the concentration range of 15–270 μg·mL−1 with correlation coefficient 0.9995. The apparent molar absorptivity is 2.21 × 103 L·mol−1·cm−1 at 412 nm. The method is accurate (with a recovery af 100 ± 1.6% ) and precise (RSD =1.0%). It was successfully applied to determine chlorhexidine acetate in suppository or disinfectant solution.
Study of enzyme models and imitation of enzyme action
Authors: Chen Shu‐Hua 
Published: September 2010

AbstractThis paper deals With some of the mh activities in our group in recent years in the areas of artificial enzyme models with porphyrin, steroids and calixarenes as building units. Wherein two kinds of novel enzym models of steroids‐metalloporphyrin and calixarene‐metalloporphyrin have been synthesized and employed as cytochrome P450 modeling. These biomimetic systems exhibited high catalytic selectivity and efficiency in oxidation of olefins (styrene, cyclohexene) and hydrocarbonds (isopropylbenzene) as well as phenol (p‐benzenediol). The excellent catalytic property stems mainly from hydrophobic effect and multiple recognition sites that lead to cooperative catalysis.
Horseradish peroxidase‐mediated oxidation of carcinogenic non‐aminoazo dyes
Authors: Zhu Min , Huang Xue‐Mei , Shen Han‐Xi 
Published: September 2010

AbstractFifteen non‐aminoazo, dyes were oxidized when catalyzed by horseradish peroxidase (HRP) in the presence of H2O2. Aromaticdiazonium ions, the ultimate carcinogen, were detected in the reaction with all of azo compounds as the substrates for HRP. The rates of oxidative cleavage fairly depended on pH. Relative enzymatic activities were compared among 15 non‐aminoazo, dyes, and the structural requirements of the substrates for HRP were discussed in detail.
Synthesis crystal structure and luminescence properties of europium complexes with a new terpyridine‐like ligand
Authors: Yang Chi , Chen Xiao‐Ming , Cui Ying‐De , Yang Yan‐Sheng 
Published: September 2010

AbstractNew 1:1, 1:2 and 1:3 europium(III) complexes with 2, 4, 6‐tris(3,5‐dimethylpyrazol‐1‐yl)‐1, 3, 5‐triazine have been prepared, and their luminescence has been demonstrated to be sensitive to the π‐π stacking and H‐bonding interactions.
Luminescence and energy transfer between Ce3+ and Mn2+ in alkaline earth borates
Authors: Zeng Qing‐Hua , Pei Zhi‐Wu , Wang Shu‐Bing , Su Qiang 
Published: September 2010

AbstractThe luminescence of Ce3+ and Ce3+, Mn2+ co‐doped BaB8O13 and SrB4O7 prepared in air is studied. The results show that tetravalent cerium ion can be reduced to trivalent state in the hosts and gives rise to efficient luminescence. Energy transfer between Ce3+ and Mn2+ is possible. Mn2+ ions can be efficiently sensitized by Ge3+ and exhibit green and red emissions which implied that Mn2+ occupied the crystallographic sites of cations and boron sites of the anions, respectively. The intensity ratio of red to green emission in matrix increases with the increasing of manganese concentration.
Investigations by electrochemical quartz crystal impedance system—electrodeposition of silver and polyaniline
Authors: Xie Qing‐Ji , Liu Hong‐Wei , Zhang You‐Yu , Shou‐Zhuo Yao 
Published: September 2010

AbstractAn electrochemical quartz crystal impedance system (EQCIS) which allows rapid and simultaneous measurements of admittance spectra of piezoelectric quartz crystal resonance during electrochemical processes was developed by combining an HP 4395A Network/Spectrum/Impedance analyzer with an EG & G M283 potentiostat. Non‐linear least square regression analyses of simultaneously acquired conductance and susceptance data were discussed in detail, giving that Rm, Cs, 1/Cm (or Lm) and of as estimation parameters is the best choice among various fitting routines. Equivalent electrical circuit parameters of quartz crystal resonance during electrodeposition of silver and polyaniline and electrochemical processes of the deposits were obtained and discussed according to changes in electrode mass, electrode surface roughness and film conductivity etc. The significant changes of motional resistance Rm and static capacitance C, observed in the silver case was believed to result mainly from changes in electrode surface roughness and the linear relationship between them was well explained by the following equation, Cs = Cq+ Ce = εqAq/ hq + εek2Rm/[he(ωρLηL]1/2.
Oxidation of hexabenzylhexaazaisowurtzitane
Authors: Qiu Wen‐Ge , Chen Shu‐Sen , Yu Yong‐Zhong 
Published: September 2010

AbstractOxidation of hexabenzylhexaazaisowurtzitane by different Cr(VI) reagents has been studied, and a very stable amide product, hexabenzoylhexaazaisowurtzitane, has been obtained.
Laser‐induced NMR shift of a paramagnetic system
Authors: Li Li, , Dong‐Ming Chen, , Tian‐Jing He, , Xiu‐Yan Wang, , Fan‐Chen Liu, 
Published: September 2010

AbstractPerturbation theory on optical ac stark effect is applied to study the NMR spectroscopy in paramagnetic systems. Application of the circularly or linearly polarized optical field would lead to shifts in the NMR line, which is proportional to the laser intensity and the induced polarizability tensors by hyperfine interaction.The induced shift for 193Ir NMR spectrum of [ IrBr6 ]2– is expected to be of the order of 1–10 Hz as resonance is approached with light intensity 10 W*emn‐1. For the supersonic molecular beam samples 193IrC, the laser‐induced NMR shift is estimated to be as large as 1–10 MHz near resonance.
An MP2 study on pre‐reactive complexes (CH2)2O…XY (X,Y = H,F,Cl,Br,I)
Authors: Chen‐Sheng Lin, , Chm‐Wan Liu, 
Published: September 2010

AbstractThe structures, energies, atomic charges and IR spectra of complexes (CH2)2O…XY (X, Y = H, F, Cl, Br, and I) have been examined by means of ab initio molecular orbital theory at the second‐order level of Møller‐Plesset perturbation correction. It is found that the hydrogen bond O…H‐X is non‐linear. The attraction between X and the H atoms in oxirane ring causes O…H‐X bond bending. The hydrogen bond slightly weakens the bond strength of C‐O, and leads the bending and stretching mode of IR to shift to the red. The calculation results show that there is no evidence of a significant extent of proton transfer to give (CH2)2OH+ … X− in the isolated complexes.
Studies on the syntheses and properties of boronoalkoxycalix [4] arenes
Authors: Kui Lu, , Yang‐Jie Wu, , Yan‐Jun Xing, , Da‐Peng Zou, , Zhi‐Xian Zhou, 
Published: September 2010

AbstractNew boronoalkoxycalix[4] arenes were synthesized by allylation, alkylation, hydroboration and hydrolysis of 25,26,27,28‐tetraydroxycalix[4] arene, and identified by elemental analysis, IR, 1H NMR, 13C NMR, 11B NMR, Ms and UV spectra. The data of UV and fluorescence spectra showed that tetrapropoxycalix‐[4]arene triboronic acid could coordinate significantly with monosaccharides.
Studies on organophosphorus compounds 104 Reaction of carbanions derived from alkylphosphonates
Authors: Chao‐Zhong Li, , Cheng‐Ye Yuan, 
Published: September 2010

AbstractStructural effect of substituents directly bonded to carbanions bearing a phosphonate moiety is examined. Nucleophilic addition of phosphonate carbanion to 1‐nitroalkene followed by subsequent reaction with chlorotrimethylsilane leads to a series of 2‐isoxazoline based on the formation of an alkene and silyl nitronate as a 1,3‐dipole. On the other hand, addition of carbanion derived from isocyanomethylphosphonate to nitroalkene with he formation of nitronate followed by intromolecular cyclization provides substituted phosphoryl pyrroles.
Interaction between nitric oxide and lipid‐like DDPA LB film investigated with SHG and AFM
Authors: An‐Chi Yu , Tlng‐Ting Liu , Guo‐Bin Luo , Li‐Ming Ying , Xin‐Sheng Zhao , Yan‐Yi Huang , Chun‐Hui Huang 
Published: September 2010

AbstractInteractions between Nitric oxide (NO) and DDPA Langmuir‐Blodgett (LB) film are investigated with second harmonic generation (SHG) and atomic force microscopy (AIM). It has been found mat the adsorption of NO molecules on DDPA LB film only changes the value of the second‐order susceptibility of the DDPA molecule on film but not its orientation.
An improved ELISA for the determination of southern bean mosaic virus with linear sweep voltammetry detection based on new system of PAP‐H2O2‐HRP
Authors: Shu‐Sheng Zhang , Kui Jiao , Hong‐Yuan Chen , Cheng‐Liang Zhang , Zuo‐Fang Zhang 
Published: September 2010

AbstractAn improved enzyme‐linked immunosorbent assay (ELISA) for the determination of southern bean mosaic virus (SBMV) with linear sweep voltammetry based on a new system of p‐aminophenol (PAP)‐H2Q2‐horseradish peroxidase (HRP) has firstly been developed. The enzymatic product 3‐[(4‐hydroxyphenyl)amino]‐4‐(2‐amino‐5‐hydroxvphenyl)‐6‐[(4‐hydroxyphenyl)imino]‐2,4‐cyclohexadiene‐1‐one, produced from the oxidation of PAP with H2O2 catalyzed by HRP, yielded a sensitive linear sweep voltammetric response at −0.45 V (vs. SCE) in Britton‐Robinson (BR) buffer solution. Based on the voltammetric peak, HRP can be measured with a detection limit of 0.4 mU/L and a linear range of 1.0–1.0×102 mU/ L. The detection limit for the SBMV is 8.0 ng/mL and the highest dilution ratio for the detection of infected leaf sap is 1: 1.5×105.
A novel synthesis of allyl and benzyl selenides via Sm/SbCl3 system in aqueous media
Authors: Gen‐Liang Lu , Yong‐Min Zhang 
Published: September 2010

AbstractAllyl and benzyl selenides were synthesized via reactions of allyl and benzyl bromides and diselenides promoted by Sm/Sb‐Cl3 system in aqueous media in moderate to good yields.
Synthesis of benzyl O‐(2,3,3′‐tri‐O‐acetyl‐β‐D‐apiofuranosyl)‐(1→3)‐2,4‐di‐O‐benzoyl‐α‐D‐xylopyranoside and its X‐ray structure
Authors: Xkng‐Ming Zhu , Biao Yu , Yong‐Zhaig Hui 
Published: September 2010

AbstractThe protected apiose‐containing disaccharide, benzyl O‐(2,3, 3′‐tri‐O‐acetyl‐β‐D‐apiofuranosyl)‐(1→3)‐2, 4‐di‐O‐benzoyl‐α‐D‐xylopyranoside, was synthesized and its X‐ray structure provided.
Preparation of 9,13‐dicisdouble bonds locked retinoids
Authors: Feng‐Ling Qing , Xiang‐Jun Yue 
Published: September 2010

AbstractSynthesis of two retinoids in which the 9, 13‐dicisdouble bonds were locked in cycloalkene or thiophene was described. The key steps were the Wittig olefination of phosphonium salt 3 and 23 with aldehyde 14, followed by carbonylation of vinyl bromide 17 and 24 with carbon monoxide in the presence of Pd(PPh3)4.
Novel immonium type peptide coupling reagent: 5‐(1H‐benzotriazol‐1‐yloxy)‐3,4‐dihydro‐1‐methyl 2H‐pyrrolium hexachloroantimonate (BDMP® )
Authors: Peng Li , Jiccheng Xu 
Published: September 2010

AbstractA novel immonium type coupling reagent, 5‐(1H‐benzotriazol‐1‐yloxy)‐3,4‐dihydro‐1‐methyl 2H‐pyrrolium hexachloroantimonate (BDMP) has been designed, synthesized and utilized to synthesize oligopeptides and biologically active peptide both in solution and solid phase with satisfactory yield, low racemization and fast reaction rate. The estimation of racemization and the influence of several reaction parameters were studied by HPLC method using the model reaction: Z‐Gly‐Phe‐OH + Val‐OMe·HCl·Z‐Gly‐D/L‐Phe‐Val‐OMe. It was shown that the reactivity of BDMP was much higher and the racemization was much lower than those of HOBt‐based ‘onium’ reagents, even though its analogues BOMI. To further verified me effectiveness of BDMP, Leu‐enkephalin was synthesized both in solution and solid phase using BDMP as coupling reagent. The proposed mechanism was also speculated.
A new pentacyclic triterpene, gmeliniin A, from Echinops gmelinii Turcz
Authors: Lan He , Qi‐Rong Chao , Rong Li , Guo‐Qiang Lin , Hao Huang 
Published: September 2010

AbstractMelanin A, a new pentacyclic triterpene of ursane series isolated from the aerial parts of Echinops Gemini, is elucidated structurally as 1 on the basis of 1D and 2D NMR spectroscopic studies.
Fructose derived pyridyl alcohol ligands: Synthesis and application in the asymmetric diethylzinc addition to aldehydes
Authors: Yong‐Gui Zhou , Li‐Xin Dai , Xue‐Long Hou 
Published: September 2010

AbstractEasily available chiral ketones were employed for the synthesis of optically active pyridyl alcohols, which were applied in the asymmetric diethylzinc addition to aldehydes, up to 89.4% e.e. was obtained using D‐fructose‐derived pyridyl alcohol.
An atomic electronegative distance vector and carbon‐13 nuclear magnetic resonance chemical shifts of alcohols and alkanes
Authors: Shu‐She Liu , Zhi‐Ning Xia , Shao‐Xi Cai , Yan Liu , Zhi‐Liang Li 
Published: September 2010

AbstractA novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five‐parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross‐validation.
Electrocatalytic oxidation of NADH at glassy carbon electrodes modified with an electropolymerized film of nile blue A
Authors: Chen‐Xin Cai , Knan‐Hong Xue 
Published: September 2010

AbstractThe kinetic parameters for the etectrocatalytic oxidation of dihydronicotiamide adenine dinucleotide (NADH) at glassy carbon electrodes modified with an electropolymerized film of nile blue A (PNB) have been determined based on rotating disk electrode measurements. The rate constant for the chemical reaction between NADH and PNB is strongly influenced by NADH concentration and the pH value of solution, and it decreases with increasing NADH concentration, indicating that the electrocatalytic process proceeds via the formation of an intermediate of charge‐transfer complex between NADH and PNB.
Protection‐deprotection method in synthesis of calixarene derivatives
Authors: Guo‐Yuan Lu , Qian Li , Fang Liu , Xiao‐Bin Wan 
Published: September 2010

AbstractThe debenzylation and selective de‐tert‐butylation of p‐tert‐calix[4]arene derivatives were studied and 11, 17, 23‐tri‐tert‐butyl‐25, 26, 27‐tri‐O‐etherated calix[4] arenes were synthesized by a simultaneous debenzylation and selective de‐tert‐butylation process.
A new process for preparing dialdehyde by catalytic oxidation of cyclic olefins with aqueous hydrogen peroxide
Authors: Hong‐Kun Yu , Zhen Pang , Zu‐En Huang , Rui‐Fang Cai 
Published: September 2010

AbstractA novel peroxo‐niobophosphate was synthesized for the first time and used as a catalyst in the oxidation reaction of cyclic olefins with aqueous hydrogen peroxide to prepare dialdehydes. The catalyst was characterized by elemental analysis, thermographic analyses, IR, UV/vis, 31P NMR and XPS spectra as [πC5H5N(CH2)13CH3]2[Nb4O6(O2)2(PO4)2]·6H2O (PTNP). It showed high selectivity to glutaraldehyde in the catalytic oxidation of cyclopentene with aqueous hydrogen peroxide in ethanol.
Vibrational frequencies of hydrazoic acid and methyl azide: density functional theory study
Authors: Zheng‐Yu Zhou , Dong‐Mei Du , Ai‐Ping Fu , Qing‐Sen Yu 
Published: September 2010

AbstractHarmonic vibrational frequencies of HN3 and CH3N3 molecules and their several isotopomers are calculated using HF, MP2 and five popular density functional theory (DFT) methods. On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes are examined. HF and MP2 results are in bad agreement with experimental values. Of the five DFT methods, BLYP reproduces the observed fundamental frequencies the most satisfactorily. Two hybrid DFT methods are found to yield frequencies generally higher than the observed fundamental frequencies. The results indicate that BLYP calculation is a very promising approach for understanding the observed spectral features.