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6.197 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Infrared Spectroscopic Investigation of Photoionization-Induced Acidic C–H Bonds in Cyclic Ethers

22.05.2015 | Min Xie; Yoshiyuki Matsuda; Asuka Fujii, Journal of Physical Chemistry A, 2015

Infrared (IR) predissociation spectroscopy based on vacuum-ultraviolet photoionization detection is performed for the neutral and cationic tetrahydrofuran (THF) and tetrahydropyran (THP). The CH bonds in neutral THF and THP are regarded as aprotic, even though the CH bonds are weakened by the ...

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MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures

22.05.2015 | Golam Rasul; G. K. Surya Prakash; George A. Olah, Journal of Physical Chemistry A, 2015

Using the MP2, CCSD(T), and DFT (B3LYP) methods, the structures and energies of the 2-butyl cation (C4H9+) were calculated. Energetically, the C–C hyperconjugated structure 1 and hydrogen-bridged structure 2 were found to be almost identical at all levels. The 13C NMR chemical shifts of 1 and 2 ...

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Surface-Hopping Dynamics Simulations of Malachite Green: A Triphenylmethane Dye

22.05.2015 | Bin-Bin Xie; Shu-Hua Xia; Li-Hong Liu; Ganglong Cui, Journal of Physical Chemistry A, 2015

Malachite green is a typical triphenylmethane dye widely used in fundamental and industrial research; however, its excited-state relaxation dynamics remains elusive. In this work we simulate its photodynamics from the S2 and S1 states using the fewest-switches surface-hopping scheme. In the S2 ...

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S···π Chalcogen Bonds between SF2 or SF4 and C–C Multiple Bonds

22.05.2015 | Vincent de Paul N. Nziko; Steve Scheiner, Journal of Physical Chemistry A, 2015

SF2 and SF4 were each paired with a series of unsaturated hydrocarbons including ethene, ethyne, 1,3-butadiene, and benzene, in each case forming a chalcogen bond between the S atom and the carbon π-system. MP2 ab initio calculations reveal that the S atom is situated directly above one specific ...

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Computational Study of the Rate Coefficients for the Reactions of NO2 with CH3NHNH, CH3NNH2, and CH2NHNH2

22.05.2015 | Nozomu Kanno; Hiroumi Tani; Yu Daimon; Hiroshi Terashima; Norihiko Yoshikawa; Mitsuo Koshi, Journal of Physical Chemistry A, 2015

The reactions of NO2 with cis-/trans-CH3NHNH, CH3NNH2 and CH2NHNH2 have been studied theoretically by quantum chemical calculations and steady-state unimolecular master equation analysis based on RRKM theory. The barrier heights for the roaming transition states between nitro (RNO2) and nitrite ...

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Distance Dependence of Electron Spin Polarization during Photophysical Quenching of Excited Naphthalene by TEMPO Radical

22.05.2015 | Vinayak Rane; Ranjan Das, Journal of Physical Chemistry A, 2015

Quenching of excited states by a free radical is generally studied in systems where these two are separate entities freely moving in a liquid solution. Random diffusive encounters bring them together to cause the quenching and leave the spins of the radical polarized. In the dynamics of the ...

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Direct Measurements of the Optical Cross Sections and Refractive Indices of Individual Volatile and Hygroscopic Aerosol Particles

22.05.2015 | B. J. Mason; M. I. Cotterell; T. C. Preston; A. J. Orr-Ewing; J. P. Reid, Journal of Physical Chemistry A, 2015

We present measurements of the evolving extinction cross sections of individual aerosol particles (spanning 700–2500 nm in radius) during the evaporation of volatile components or hygroscopic growth using a combination of a single particle trap formed from a Bessel light beam and cavity ring-down ...

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Microwave Spectrum of Hexafluoroisopropanol and Torsional Behavior of Molecules with a CF3–C–CF3 Group

22.05.2015 | Abhishek Shahi; Elangannan Arunan, Journal of Physical Chemistry A, 2015

This paper presents the first microwave spectroscopic investigation on hexafluoroisopropanol (HFIP). A pulsed nozzle Fourier transform microwave spectrometer has been used to determine the rotational constants for HFIP as A = 2105.12166(18) MHz, B = 1053.99503(12) MHz, and C = 932.33959(13) MHz. ...

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Theoretical Study on the Dynamics of the Reaction of HNO(1A′) with HO2(2A″)

21.05.2015 | S. Hosein Mousavipour; S. Somayeh Asemani, Journal of Physical Chemistry A, 2015

We used stochastic one-dimensional chemical master equation (CME) simulation to gain insight into the dynamics of the reaction of HNO(1A′) with HO2(2A″). The reaction takes place over a multiwell, multichannel potential energy surface that is based on the computations at the CBS-QB3 level of ...

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Geometric and Electronic Structures for MnS2–/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

21.05.2015 | Van Tan Tran; Quoc Tri Tran; Marc F. A. Hendrickx, Journal of Physical Chemistry A, 2015

Geometric and electronic structures of linear SMnS, cyclic η2-MnS2, and linear η1-MnS2 isomers of MnS2– clusters have been investigated with B3LYP, CCSD(T), and NEVPT2 methods. The ground state of the anionic cluster is determined as 5Πg of the linear SMnS– isomer, while the ground state of the ...

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