Analysis of Potential Energy Surface for Butanone Isomerization

The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.

Ionization and Fragmentation of Butanone Clusters Irradiated by Photons at 355 and 118 nm

Time-of-flight（TOF） mass spectra of molecular butanone clusters were measured under the irradiation of photons at 355 and 118 nm. Butanone molecular parent ion and several series of butanone cluster fragments such as （CH3COC2H5）nH＋, （CH3COC2H5）nC2H5＋, （CH3COC2H5）nCH3CO＋ and （CH3COC2H5）nC2H5CO＋ were observed. Odd-even variation pattern in the intensity of （CH3COC2H5）nCH3CO＋ is obvious from n=4 to 8. A connection is es-tablished between the fragment clusters （CH3COC2H5）nCH3CO＋ and the neutral clusters （CH3COC2H5）n＋1 based on the consideration of butanone cluster dissociation mainly by losing a radical C2H5？. The stability variation of the neutral clusters calculated via the HF-B3LYP method based on DFT is in agreement with the observed phenomena experimentally, indicating （CH3COC2H5）n＋1（n＋1=5,7） with a ring structure are with higher stability over the adjacent even-number clusters.

The Isobaric Vapor-Liquid Equilibrium of Butanone-DMF and Toluene-DMF at Reduced Pressures

The isobaric vapor-liquid equilibrium data of butanone(1)-N, N-dimethylformamide (DMF)(2) at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene(1)-DMF(2) at 100.92kPa were measured using a modified Rose-Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson,NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.

The Isobaric Vapor-Liquid Equilibrium of Butanone-DMF and Toluene-DMF at Reduced Pressures

The isobaric vapor-liquid equilibrium data of butanone1-N, N-dimethylformamide DMF2 at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene1-DMF2 at 100.92kPa were measured using a modified Rose–Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson, NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.

Synthesis and Crystal Structure of 2,2-Dimethyl-4- [1H-(1,2,4-triazolyl)]-4-[1H-benzotriazolyl]-3- butanone[t-BuCOCH(C_2H_2N_3)(C_6H_4N_3)]

The title compound, [t-BuCOCH(C2H2N3)(C6H4N3)], has been prepared and characterized by elemental analysis, IR spectrum and X-ray studies. It crystallizes in mono-clinic, space group C2/c with a = 11.563(3), b = 10.906(3), c = 23.602(5) ? b = 98.35(3)? C14H16N6O, Mr = 284.33, V = 2944.8(13) 3, Z = 8, Dc = 1.283 g/cm3, F(000) = 1200, = 0.087 mm-1, R = 0.0535 and wR = 0.1046. The crystal structure consists of discrete 2,2-dimethyl-4-[1H-(1,2,4-triazolyl)]-4-[1H-benzotriazolyl]-3-butanones. The planes of carbonyl group and benzotriazole ring form the dihedral angle of 89.14(1). The molecules of the title compound are connected to each other through extensive hydrogen bonds to form hydrogen networks. Elemen- tal analysis and IR spectra are in good agreement with the structural data.

Migration of Cr_2O_7^(2-) and Butanone in Soil and Groundwater System After the Tianjin Port 8·12 Explosion

After the Tianjin Port 8.12 explosion, an enormous amount of potassium dichromate （K2Cr2O7） and butanone （CH3COCH2CH3） leaked into the coastal soil-groundwater system, which potentially threatened the environment and human health. Determining the transport process of hazards is necessary to establish guidelines for remediating the contaminated area. This work aims to investigate the migration of potassium dichromate and butanone in the coastal soil-groundwater system through a coupling unsaturated-saturated numerical model, incorporating the HYDRUS model into the MODFLOW/ MT3D model. In the unsaturated zone, two-dimensional HYDRUS model was applied, and its recharge flux at the bottom boundary was utilized as the input of MODFLOW/MT3D model in the saturated zone. Results showed that Cr2O^（2-）7 migrated much faster than butanone in the unsaturated zone and reached the water table in about 1 year. In comparison, butanone was unlikely to enter the aquifer even 5 years later with a migration depth of about 2.2 m. Driven by groundwater, the Cr2O^（2-）7 that entered the aquifer migrated about 161 m toward southeast 5 years later. In the saturated zone, the contamination plume covered mainly the southeast area due to the groundwater flow direction.

Two-dimensional correlation spectroscopic studies on coordination between carbonyl group of butanone and metal ions

Two dimensional asynchronous spectra were used to characterize coordination between carbonyl group of butanone and metal ions by using an approach proposed in our recent paper.Spectral variation of n-π^＊transition band of carbonyl group is used to probe the coordination even if metal ions does not possess any characteristic peak in spectra.Experimental results indicate that Ca^2＋ and Al^3＋ show considerable ability to coordinate with the carbonyl group of butanone and bring about spectral variation of the n-π-＊transition band,which is manifested by cross peaks in 2D asynchronous spectra.