Advances in Physical Chemistry最新文献_第5页

Synthesis and Study of Electrical Properties of SbTeI SbTeI的合成及电性能研究

Advances in Physical Chemistry Pub Date : 2014-01-09 DOI: 10.1155/2014/965350

H. Dubey, L. Deshmukh, D. Kshirsagar, M. Sharon, M. Sharon

引用次数: 5

Solvent Effect on Photoinitiator Reactivity in the Polymerization of 2-Hydroxyethyl Methacrylate 溶剂对甲基丙烯酸2-羟乙酯聚合光引发剂反应性的影响

Advances in Physical Chemistry Pub Date : 2013-12-18 DOI: 10.1155/2013/838402

I. Ahmad, Kefi Iqbal, M. Sheraz, Sofia Ahmed, S. A. Ali, S. Kazi, Tania Mirza, Raheela Bano, M. Aminuddin

引用次数: 3

Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation 2,2 ' -二噻吩构象的二次谐波产生、电光波克尔效应和静态一阶超极化:HF、MP2和DFT理论研究

Advances in Physical Chemistry Pub Date : 2013-12-16 DOI: 10.1155/2013/394697

A. Alparone

{"title":"Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation","authors":"A. Alparone","doi":"10.1155/2013/394697","DOIUrl":"https://doi.org/10.1155/2013/394697","url":null,"abstract":"The static and dynamic electronic (hyper)polarizabilities of the equilibrium conformations of 2,2′-bithiophene (anti-gauche and syn-gauche) were computed in the gas phase. The calculations were carried out using Hartree-Fock (HF), Møller-Plesset second-order perturbation theory (MP2), and density functional theory methods. The properties were evaluated for the second harmonic generation (SHG), and electrooptical Pockels effect (EOPE) nonlinear optical processes at the typical nm of the Nd:YAG laser. The anti-gauche form characterized by the dihedral angle of 137° (MP2/6-311G**) is the global minimum on the potential energy surface, whereas the syn-gauche rotamer ( = 48°, MP2/6-311G**) lies ca. 0.5 kcal/mol above the anti-gauche form. The structural properties of the gauche structures are rather similar to each other. The MP2 electron correlation effects are dramatic for the first-order hyperpolarizabilities of the 2,2′-bithiophenes, decreasing the HF values by ca. a factor of three. When passing from the anti-gauche to the syn-gauche conformer, the static and frequency-dependent first-order hyperpolarizabilities increase by ca. a factor of two. Differently, the electronic polarizabilities and second-order hyperpolarizabilities of these rotamers are rather close to each other. The syn-gauche structure could be discriminated from the anti-gauche one through its much more intense SHG and EOPE signals.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76848807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 16

Demicellization of Polyethylene Oxide in Water Solution under Static Magnetic Field Exposure Studied by FTIR Spectroscopy 用FTIR光谱研究了静磁场下水溶液中聚氧乙烯的半胶化

Advances in Physical Chemistry Pub Date : 2013-10-08 DOI: 10.1155/2013/485865

E. Calabrò, S. Magazù

{"title":"Demicellization of Polyethylene Oxide in Water Solution under Static Magnetic Field Exposure Studied by FTIR Spectroscopy","authors":"E. Calabrò, S. Magazù","doi":"10.1155/2013/485865","DOIUrl":"https://doi.org/10.1155/2013/485865","url":null,"abstract":"FTIR spectroscopy was used to investigate the alterations of the vibration bands in the mid-infrared region of Polyethylene oxide in aqueous solution at 25 mg/mL concentration under exposure up to 4 h to a static magnetic field at 200 mT. FTIR spectroscopic analysis of PEO solution in the range 3500–1000 cm−1 evidenced the stretching vibrations of ether band, C–H symmetric-antisymmetric and bending vibrations of methylene groups, and the C–O–C stretching band. A significant decrease in intensity of symmetric and asymmetric stretching CH2 vibration bands occurred after 2 h and 4 h of exposure, followed by a significant decrease in intensity of scissoring bending in plane CH2 vibration around 1465 cm−1. Finally, the C–O–C stretching band around 1080 cm−1 increased in intensity after 4 h of exposure. This result can be attributed to the increase of formation of the intermolecular hydrogen bonding that occurred in PEO aqueous solution after SMF exposure, due to the reorientation of PEO chain after exposure to SMF. In this scenario, the observed decrease in intensity of CH2 vibration bands can be understood as well considering that the reorientation of PEO chain under the applied SMF induces PEO demicellization.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76244155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 32

Volumetric, Viscometric and Excess Properties of Binary Mixtures of 1-Iodobutane with Benzene, Toluene, o-Xylene, m-Xylene, p-Xylene, and Mesitylene at Temperatures from 303.15 to 313.15 K 1-碘丁烷与苯、甲苯、邻二甲苯、间二甲苯、对二甲苯和间三甲苯二元混合物在303.15至313.15 K温度下的体积、粘度和过量性能

Advances in Physical Chemistry Pub Date : 2013-08-20 DOI: 10.1155/2013/932103

Sangita Sharma, Khushbu Thakkar, Paras J. Patel, Madhuresh Makavana

{"title":"Volumetric, Viscometric and Excess Properties of Binary Mixtures of 1-Iodobutane with Benzene, Toluene, o-Xylene, m-Xylene, p-Xylene, and Mesitylene at Temperatures from 303.15 to 313.15 K","authors":"Sangita Sharma, Khushbu Thakkar, Paras J. Patel, Madhuresh Makavana","doi":"10.1155/2013/932103","DOIUrl":"https://doi.org/10.1155/2013/932103","url":null,"abstract":"Densities and viscosities have been determined for binary mixtures of 1-iodobutane with benzene, toluene, o-xylene, m-xylene, p-xylene, and mesitylene at 303.15, 308.15, and 313.15 K for the entire composition range at atmospheric pressure. The excess molar volumes, , deviations in viscosity, Δη, and excess Gibbs’ free energy of activation flow, Δ have been calculated from the experimental values. The experimental data were fitted to Redlich-Kister polynomial equation. The variations of these parameters with composition of the mixtures and temperature have been discussed in terms of molecular interactions occurring in these mixtures. Further, the viscosities of these binary mixtures were calculated theoretically from their corresponding pure component data by using empirical relations like Bingham, Arrhenius and Eyring, Kendall and Munroe, Hind, Katti and Chaudhari, Grunberg and Nissan, and Tamura and Kurata. Comparison of various interaction parameters has been expressed to explain the intermolecular interactions between iodobutane and selected hydrocarbons.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74299647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 9

The Lattice Compatibility Theory LCT: Physical and Chemical Arguments from the Growth Behavior of Doped Compounds in terms of Bandgap Distortion and Magnetic Effects 晶格相容理论LCT:从带隙畸变和磁效应角度看掺杂化合物生长行为的物理和化学论证

Advances in Physical Chemistry Pub Date : 2013-07-09 DOI: 10.1155/2013/578686

K. Boubaker

引用次数: 6

Comparative Biosorption Studies of Hexavalent Chromium Ion onto Raw and Modified Palm Branches 生棕榈枝与改性棕榈枝对六价铬离子的生物吸附比较研究

Advances in Physical Chemistry Pub Date : 2013-07-07 DOI: 10.1155/2013/159712

M. Shouman, N. Fathy, S. A. Khedr, A. Attia

引用次数: 30

Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms 计算正庚烷，2-甲基己烷，2,3-二甲基戊烷和H原子损失自由基的熵

Advances in Physical Chemistry Pub Date : 2013-06-18 DOI: 10.1155/2013/673065

Jason M Hudzik, J. Bozzelli