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Theoretical Chemistry Accounts Volume 137 Issue 4

Subject Areas: Physical and Theoretical Chemistry
Publisher: Springer Berlin Heidelberg - Springer Journals
ISSN: 1432-881X
SJR: 111

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Journal Article

Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study

Linares-Flores, Cristian; Schott, Eduardo; Claveria-Cadiz, Francisca; Zarate, Ximena

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2229-9

A series of zinc phthalocyanine dyes with different electron-donating substituents and four types of anchor groups (described in the paper as A1, A2, A3 and A4) that interact with a semiconductor (TiO2) cluster were studied employing DFT and TD-DFT methodologies with the B3LYP hybrid functional...
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Journal Article

DFT calculations on subnanometric metal catalysts: a short review on new supported materials

Cortese, Remedios; Schimmenti, Roberto; Prestianni, Antonio; Duca, Dario

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2236-x

Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature....
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Journal Article

Modeling magnetic circular dichroism within the polarizable embedding approach

Nørby, Morten; Coriani, Sonia; Kongsted, Jacob

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2220-5

Magnetic circular dichroism (MCD) is defined as the differential absorption of left and right circularly polarized light in a sample subjected to an external magnetic field. In order to interpret the results of MCD measurements, theoretical predictions of key MCD parameters can be of utmost...
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Journal Article

The acid strength of the HClO4/n(AlF3) and HClO4/n(SbF5) (n = 1–3) Lewis–Brønsted superacids containing the excess of the Lewis acid component

Brzeski, Jakub; Anusiewicz, Iwona; Skurski, Piotr

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2235-y

The acidic strength of selected Lewis–Brønsted superacids consisting of HClO4 Brønsted acid and containing the excess of either AlF3 or SbF5 Lewis acid component is evaluated on the basis of theoretical calculations employing ab initio methods. The Gibbs free energies of deprotonation processes...
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Journal Article

Theoretical perspectives on carbocation chemistry from energy decomposition analysis

Pontes, Rodrigo

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2232-1

Understanding carbocation formation is a central concern for all chemical sciences. The widely accepted explanation in terms of inductive/field and delocalization effects is based on quantities that are not straightforwardly computed in popular electronic structure methods. This work reports an...
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Journal Article

Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye

Verite, Pauline; Azarias, Cloé; Jacquemin, Denis

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2237-9

Benziphthalocyanines are (Yanai et al. in Chem Phys Lett 393:51–57, 2004) phthalocyanines in which one isoindoline unit has been replaced by a phenyl ring. In this study, we focus on a macrocycle of this family recently synthesized by Uchiyama and co-workers (Toriumi et al. Angew Chem Int Ed...
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Journal Article

Adsorption of rare earth yttrium and ammonium ions on kaolinite surfaces: a DFT study

Wang, Guanshi; Lai, Yuanming; Peng, Chenliang

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2230-3

The ion-adsorbed rare earth is mainly concentrated in the in situ leaching process using NH4 + as the leaching agent. The adsorption mechanisms of Y3+ and NH4 + on kaolinite (001) and (00-1) surfaces were studied by density functional theory based on plane wave pseudopotential. The adsorption...
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Journal Article

Quantum chemical study on the reaction mechanism and kinetics of Cl-initiated oxidation of methyl n-propyl ether

Paul, Subrata; Deka, Ramesh; Gour, Nand

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2239-7

Oxidation of methyl n-propyl ether (CH3CH2CH2OCH3) molecule initiated by Cl atoms has been carried out using a dual level of quantum chemical investigation to understand the mechanistic pathways and kinetics of the H-atom abstraction reaction. Firstly, geometry optimization and frequency...
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Journal Article

Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules

Beaujean, Pierre; Champagne, Benoît

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2219-y

The static and dynamic second harmonic ( $$\beta _{\mathrm{SHS}}$$ β SHS ) and third harmonic ( $$\gamma _{\mathrm{THS}}$$ γ THS ) scattering hyperpolarizabilities and depolarization ratios of water, carbon tetrachloride, chloroform, dichloromethane, chloromethane, and acetonitrile...
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Journal Article

Structure, fragmentation patterns, and electronic properties of small indium oxide clusters

Aguilera-del-Toro, R.; Aguilera-Granja, F.; Balbás, L.; Vega, A.

2018 Theoretical Chemistry Accounts

doi:10.1007/s00214-018-2231-2

A theoretical study of nanoparticles of indium oxide, one of the most relevant transparent conducting materials, is reported. By means of Density Functional Theory in the generalized gradient approximation, we investigated the atomic and electronic structures of the neutral and charged indium...

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