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11.
12.
Structural Chemistry - This work reports hydrogen uptake capacity and equilibrium isotope effect (EIE) for the Be, Li, and Ti-doped closoborate (B6H6) complexes using first-principles calculations... 相似文献
13.
Mahadevappa Naganathappa Ajay Chaudhari 《International journal of quantum chemistry》2011,111(9):2064-2071
We present theoretical vibrational and absorption spectra of aminoacetonitrile, its cation, anion, cyanoprotonated, and aminoprotonated aminoacetonitrile. We used second‐order Moller–Plesset perturbation method (MP2) with TZVP basis set to obtain ground state geometries and vibrational spectra. Time dependent density functional theory method was used to obtain absorption spectra. Shifts in vibrational modes for aminoacetonitrile upon ionization and protonation are determined. The C≡N stretching mode which is the most important mode in detection of nitriles in space is more intense in aminoacetonitrile ions and its two protonated form and is less IR active for neutral aminoacetonitrile. The nature of electronic transition for these molecules is identified. All the electronic transitions for neutral aminoacetonitrile and its cation are the σ → σ* electronic transitions, whereas its anion and protonated aminoacetonitrile display the σ → σ* as well as π → π* transitions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
14.
Many-body interaction in glycine-(water)3 complex using density functional theory method 总被引:4,自引:0,他引:4
Various configurations were investigated to find the most stable structures of glycine-(water)3 complex. Five different optimized conformers of glycine-(water)3 complex are obtained from density functional theory calculations using 6-311++G* basis set. Relaxation energy and many body interaction energies (two, three, and four body) are also calculated for these conformers. Out of the five conformers, the most stable conformer has the BSSE corrected total energy -513.917 967 7 Hartree and binding energy -27.28 Kcal/mol. It has been found that the relaxation energies, two body energies and three body energies have significant contribution to the total binding energy whereas four body energies are very small. The chemical hardness and chemical potential also confirmed the stability of the conformer having lowest total energy. 相似文献
15.
Textile and dye industries are main sources of dye bearing effluent. In present studies the anaerobic biological degradation of Acid Red 3BN dye water (AR3BNDW) and mixed dye water (MDW) for reduction of color and COD were studied in sequential batch reactor (SBR). The sludge as sources of microorganism was arranged from maize processing bio methanation wastewater treatment plant, which was acclimatized for treatment of AR3BNDW and MDW. After the acclimatization, dyes degradation were studied in SBR At optimum operation condition of hydraulics retention time (HRT) = 2.5 d, and treatment time (tR) = 16 h, AR3BNDW have gone maximum 87% color reduction of 500 mg/L dye, and 82.8% COD reduction of 380 mg/L COD. At same operating condition, 84.5% color reduction of 500 mg/L dye, and 79.42% COD reduction of 413 mg/L COD achieved for MDW. The second order Grau model was fitted well for COD and dye reductions. The kinetics parameter were evaluated for both the dye water. 相似文献
16.
Single crystals of potassium dihydrogen phosphate, KH2PO4 (KDP), grown by isothermal evaporation at room temperature have been characterized by their measurement of electrical conductivity and dielectric behaviour. Implications in respect of practical utility of KDP crystals in devices have been given. 相似文献
17.
Optical Networks-on-Chip (ONoC) is emerging technology for future optical interconnects used in all optical networks. The electrical interconnects face lot of problems due to their inability to support higher data rates used in the System-on-Chip (SoC) technologies. Integrated optical interconnects based on SoC avoid this bottleneck with their support to higher data rates. In this paper for the first time we have studied and analyzed ONoC at physical level for the system performance based on crosstalk, BER, throughput, system frequency, and other related parameters. The investigation of ONoC performance is carried out for the multistage microring optical crossconnect on SoC for coherent WDM signals. The analysis can be used in the design of ultra-high speed photonic routers for reliable data communication and processing. The results show the dependency of a coherent crosstalk on the system frequency of SoC and also illustrate the reduction in throughput with increase in number of WDM signals due to higher probability of packet transmission. Minimum 2 dB signal to noise ratio can be obtained when crosstalk is ?25 dB with 60 wavelengths for probability of packet transmission is 0.5. 相似文献
18.
Premchand B. Shelke Suraj N. Mali Hemchandra K. Chaudhari Amit P. Pratap 《Journal of heterocyclic chemistry》2019,56(11):3048-3054
Chitosan hydrochloride as biopolymer‐based, renewable, and recyclable heterogeneous catalyst was used for efficient one‐pot synthesis of perimidine derivatives. This newly developed greener methodology provides a very simple and greener route for the synthesis of perimidines in short time with excellent yield. 相似文献
19.
Present paper deals with the structural, magnetic and transport studies of as-deposited as well as annealed Co/GaAs(0 0 1) thin film at different temperatures. The X-ray diffraction measurements show oriented growth of as-deposited Co film in the hcp (0 0 2) direction. However, the sample annealed at higher temperatures shows formation of ternary Co2GaAs phase at the interface. Corresponding magnetic and transport measurements show decrement in magnetization and resistivity with annealing temperatures. The observed reductions in magnetization and resistivity values are mainly attributed to the formation of ternary Co2GaAs phase at the interface. 相似文献
20.
Dhavale DD Kumar KS Chaudhari VD Sharma T Sabharwal SG Prakashareddy J 《Organic & biomolecular chemistry》2005,3(20):3720-3726
The D-glucose derived aziridine carboxylate 5 was obtained from (E)-ethyl-6-bromo-1,2-O-isopropylidene-3-O-benzyl-5-deoxy-alpha-D-xylo-5-eno-heptofuranuronate 4 through conjugate addition of benzylamine and in situ intramolecular nucleophilic expulsion of bromine. The regioselective aziridine ring-opening, using water as a nucleophile, resulted in the alpha-hydroxy-beta-aminoester 6, which was exploited in the synthesis of six and five membered azasugars 1b/1c and 2b/2c, respectively. The glycosidase inhibitory activity of the title compounds was evaluated. 相似文献