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7.582 Aktuelle Fachpublikationen in Journal of Physical Chemistry A


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Preliminary Oligomerization in a Glycolic Acid–Glycine Mixture: A Free Energy Map

16.09.2016 | Jeremy Kua; Lauren M. Sweet, Journal of Physical Chemistry A, 2016

Glycolic acid and glycine can potentially self-oligomerize or co-oligomerize in solution by forming ester and amide bonds. Using density functional theory with implicit solvent, we have mapped a baseline free energy landscape to compare the relative stabilities of monomers, dimers, and trimers in ...


Tuning the Electronic Structure and Properties of Perylene–Porphyrin–Perylene Panchromatic Absorbers

16.09.2016 | Javad Amanpour; Gongfang Hu; Eric J. Alexy; Amit Kumar Mandal; Hyun Suk Kang; Jonathan M. Yuen; James R. Diers; Davi ..., Journal of Physical Chemistry A, 2016

Light-harvesting architectures that afford strong absorption across the near-ultraviolet to near-infrared region, namely, panchromatic absorptivity, are potentially valuable for capturing the broad spectral distribution of sunlight. One previously reported triad consisting of two perylene ...


Rylene and Rylene Diimides: Comparison of Theoretical and Experimental Results and Prediction for High-Rylene Derivatives

15.09.2016 | Xiaohong Zhao; Yushuai Xiong; Jie Ma; Zhongyi Yuan, Journal of Physical Chemistry A, 2016

Low rylene (R) and rylene diimides (RD) are important organic semiconductors and dyes. High R and RD with larger conjugated cores show different properties compared with their low counterparts. Herein, absorption spectra, frontier molecular orbitals, band gaps, inner-sphere reorganization energy ...


Spin–Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study

15.09.2016 | Jiwon Moon; Joonghan Kim, Journal of Physical Chemistry A, 2016

Density functional theory (DFT) and ab initio calculations, including spin–orbit coupling (SOC), were performed to investigate the spin–orbit (SO) effect on the molecular properties of tellurium halides, TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4). SOC elongates the Te–X bond and slightly ...


Microsolvation of Fluoromethane

14.09.2016 | Robert E. Rosenberg, Journal of Physical Chemistry A, 2016

Fluorinated organic compounds are ubiquitous in the pharmaceutical and agricultural industries. To better discern the mode of action of these compounds, it is critical to understand the potential for and strength of hydrogen bonds involving fluorine. It is known that CH3F forms a hydrogen bond ...


Tuning the Structure and Photophysics of a Fluorous Phthalocyanine Platform

14.09.2016 | Christopher Farley; N. V. S. Dinesh K. Bhupathiraju; Bianca K. John; Charles Michael Drain, Journal of Physical Chemistry A, 2016

Phthalocyanines are an important class of industrial dyes with potential commercial applications ranging from photovoltaics to biomedical imaging and therapeutics. We previously demonstrated the versatility of the commercially available zinc(II) hexadecafluorophthalocyanine (ZnF16Pc) as a ...


Raman Spectroscopy as a Method to Investigate Catalytic Intermediates: CO2 Reducing [Re(Cl)(bpy-R)(CO)3] Catalyst

14.09.2016 | Sabrina I. Kalläne; Maurice van Gastel, Journal of Physical Chemistry A, 2016

Complexes of the type [Re(Cl)(bpy-R)(CO)3] (1, bpy = bipyridine, R = tBu, H, CF3) show high catalytic activity for electrochemical CO2 reduction. Application of Raman spectroscopy to these complexes as well as to the doubly reduced species [Re(bpy-R)(CO)3]− (3), which are the postulated active ...


Electron Density Analysis of the “O–O” Charge-Shift Bonding in Rubrene Endoperoxide

14.09.2016 | Venkatesha R. Hathwar; Maja K. Thomsen; Mohammad Aref H. Mamakhel; Mette Ø. Filsø; Jacob Overgaard; Bo B. Iversen, Journal of Physical Chemistry A, 2016

Rubrene endoperoxide p-xylene (1) has been obtained in crystalline form from recrystallization and purification of the organic semiconductor, rubrene, and for the first time characterized by single-crystal X-ray diffraction methods. 1 is produced by reaction of rubrene with molecular oxygen to ...


Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes

14.09.2016 | Dusan N. Sredojevic; Rajesh K. Raju; Salvador Moncho; Edward N. Brothers, Journal of Physical Chemistry A, 2016

The electrochemically reversible binding of olefins by nickel bis(dithiolene) has been extensively studied, both theoretically and computationally. To optimize a catalyst for this process, we have investigated all possible reaction pathways of ethylene addition onto the related complex nickel ...


Cooperative Hydrogen Bonding, Molecular Electrostatic Potentials, and Spectral Characteristics of Partial Thia-Substituted Calix[4]arene Macrocycles

14.09.2016 | Dipali N. Lande; Shridhar P. Gejji, Journal of Physical Chemistry A, 2016

Structure and spectral characteristics of the 2,14-dithiacalix[4]arene and its homooxa derivatives are obtained employing the dispersion-corrected ωB97X-D-based density functional theory. The conformational behavior of these receptors is governed by the nature and number of substituents at the ...


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