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7.780 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems

23.11.2016 | Wei Li; Yunzhi Li; Ruochen Lin; Shuhua Li, Journal of Physical Chemistry A, 2016

We have extended the generalized energy-based fragmentation (GEBF) approach to localized excited states of large systems. In this approach, the excited-state energy of a large system could be expressed as the combination of the excited-state energies of “active subsystems”, which contains the ...

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Origin of Acid–Base Catalytic Effects on Formaldehyde Hydration

23.11.2016 | Nizam Uddin; Tae Hoon Choi; Cheol Ho Choi, Journal of Physical Chemistry A, 2016

The mechanisms of hydronium- and hydroxide-catalyzed formaldehyde hydrations were investigated by quantum mechanical/molecular mechanical molecular dynamics in combination with flexible coordinates. A stepwise bimolecular and a concerted termolecular mechanism were found with a hydronium ...

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A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study

23.11.2016 | Ryszard B. Nazarski; Katarzyna Justyna; Stanisław Leśniak; Anna Chrostowska, Journal of Physical Chemistry A, 2016

Herein, an advantage of the use of IDSCRF- over UFF-radii-based solute cavities in GIAO/DFT calculations is presented for the 13C and especially 15N NMR chemical shifts made for several bicyclic aromatic nitrogen heterocycles in CDCl3 solution treated within the classical IEF-PCM solvation ...

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Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride

23.11.2016 | Tyler Y. Takeshita; Thom H. Dunning, Jr., Journal of Physical Chemistry A, 2016

In a previous paper in this series, we discussed the formation of recoupled pair bonds in the a4Σ– states of CF and SF in which the recoupling process was essentially complete at the equilibrium geometry of the molecule. In this paper, we examine the a4Σ– state of oxygen monofluoride (OF), which ...

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Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons?

23.11.2016 | Jean-Paul Malrieu; Georges Trinquier, Journal of Physical Chemistry A, 2016

The closed-shell mean-field single determinants of large alternant hydrocarbons are frequently unstable with respect to a possible spin-symmetry breaking which produces different orbitals for the α and β electrons, either in Hartree–Fock or in Kohn–Sham DFT calculations. The present work shows ...

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Theoretical Study on the Photoelectron Spectra of Ln(COT)2–: Lanthanide Dependence of the Metal–Ligand Interaction

22.11.2016 | Erika Nakajo; Tomohide Masuda; Satoshi Yabushita, Journal of Physical Chemistry A, 2016

We have performed a theoretical analysis of the recently reported photoelectron (PE) spectra of the series of sandwich complex anions Ln(COT)2– (Ln = La–Lu, COT = 1,3,5,7-cyclooctatetraene), focusing on the Ln dependence of the vertical detachment energies. For most Ln, the π molecular orbitals, ...

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Theoretical Study of Cu/Mg Core–shell Nanocluster Formation

22.11.2016 | Robert J. Buszek; Claron J. Ridge; Samuel B. Emery; C. Michael Lindsay; Jerry A. Boatz, Journal of Physical Chemistry A, 2016

In a recently reported helium droplet-mediated deposition experiment to produce copper-coated magnesium core–shell nanoclusters, structural inversion was observed, which resulted in copper in the nanocluster interior, surrounded by oxidized magnesium on the copper surface. This study utilizes ...

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Influence of N-Oxide Introduction on the Stability of Nitrogen-Rich Heteroaromatic Rings: A Quantum Chemical Study

21.11.2016 | Jia Yuan; Xinping Long; Chaoyang Zhang, Journal of Physical Chemistry A, 2016

N-Oxidization is an important strategy for enhancing the density and energy of energetic materials. Nevertheless, the influence of N+–O– introduction on molecular stability remains relatively unknown. Thus, the present work comprehensively studied 102 basic N-rich ring structures, including ...

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Spin Inversion Phenomenon and Two-State Reactivity Mechanism for Direct Benzene Hydroxylation by V4O10 Cluster

21.11.2016 | Navjot Kaur; Indu Kumari; Shuchi Gupta; Neetu Goel, Journal of Physical Chemistry A, 2016

The direct and selective introduction of hydroxyl group into aromatic compounds remains one of the challenging problems in oxidation chemistry. Keeping in view the reported reactivity of vanadium oxide in C–H activation of saturated hydrocarbons, the study explores the reactivity of neutral V4O10 ...

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Heterogeneous Reactions of Limonene on Mineral Dust: Impacts of Adsorbed Water and Nitric Acid

21.11.2016 | Madeline R. Lederer; Allison R. Staniec; Zoe L. Coates Fuentes; Daryl A. Van Ry; Ryan Z. Hinrichs, Journal of Physical Chemistry A, 2016

Biogenic volatile organic compounds (BVOCs), including the monoterpene limonene, are a major source of secondary organic aerosol (SOA). While gas-phase oxidation initiates the dominant pathway for BVOC conversion to SOA, recent studies have demonstrated that biogenic hydrocarbons can also ...

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