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Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach

19-Jan-2018 | U. Reeta Felscia; Beulah J. M. Rajkumar; Monickaraj Nidya; Pranitha Sankar, Journal of Physical Chemistry A, 2018

An investigation of the electrostatic interactions between histidine and silver have been analyzed using density functional theory (DFT). Variations in the structural parameters were identified to be significant at those atoms of histidine near the silver cluster. The shifting of frontier ...


Can Supported Reduced Vanadium Oxides form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study

19-Jan-2018 | Patricio González-Navarrete; Juan Andrés; Monica Calatayud, Journal of Physical Chemistry A, 2018

A detailed density functional theory study is presented to clarify the mechanistic aspects of the methanol (CH3OH) dehydrogenation process to yield hydrogen (H2) and formaldehyde (CH2O). A gas-phase vanadium oxide cluster is used as a model system to represent reduced V(III) oxides supported on ...


The High-Resolution 4f–5d Absorption Spectrum of Divalent Dysprosium (Dy2+) in Strontium Chloride Host SrCl2: Fine Structure and Zero-Phonon Transitions Revealed

19-Jan-2018 | Mirosław Karbowiak; Czesław Rudowicz; Jakub Cichos, Journal of Physical Chemistry A, 2018

The virtual lack of information on electronic spectra of divalent lanthanide elements (Ln2+) other than Sm2+, Eu2+, Tm2+, and Yb2+ has prompted us to set for synthesis and characterization of novel Ln2+ systems. First successful attempt concerned SrCl2/Nd2+ single crystals. Here, we report ...


Star-Like CBe5Au5+ Cluster: Planar Pentacoordinate Carbon, Superalkali Cation, and Multifold (π and σ) Aromaticity

19-Jan-2018 | Jin-Chang Guo; Lin-Yan Feng; Xiao-Ying Zhang; Hua-Jin Zhai, Journal of Physical Chemistry A, 2018

We report on the computational design of star-like CBe5Au5+ cluster with planar pentacoordinate carbon (ppC), which is also classified as a superalkali cation. Relevant isovalent CBe5Aunn–4 (n = 2–4), BBe5Au5, and NBe5Au52+ clusters with ppC/B/N are studied as well. Global-minimum structures of ...


Solid Parahydrogen Infrared Matrix Isolation and Computational Studies of Lin–(C2H4)m Complexes

19-Jan-2018 | Laura F. Pinelo; Elsbeth R. Klotz; William R. Wonderly; Leif O. Paulson; Sharon C. Kettwich; Jan Kubelka; David T. A ..., Journal of Physical Chemistry A, 2018

Complexes of lithium atoms with ethylene have been identified as potential hydrogen storage materials. As a Li atom approaches an ethylene molecule, two distinct low-lying electronic states are established; one is the 2A1 electronic state (for C2v geometries) that is repulsive but supports a ...


Decomposition Pathways of Titanium Isopropoxide Ti(OiPr)4: New Insights from UV-Photodissociation Experiments and Quantum Chemical Calculations

19-Jan-2018 | Kirill S. Ershov; Sergei A. Kochubei; Vitaly G. Kiselev; Alexey V. Baklanov, Journal of Physical Chemistry A, 2018

The UV-photodissociation at 266 nm of a widely used TiO2 precursor, titanium tetraisopropoxide (Ti(OiPr)4, TTIP), was studied under molecular-beam conditions. Using the MS-TOF technique, atomic titanium and titanium(II) oxide (TiO) were detected among the most abundant photofragments. ...


Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes

19-Jan-2018 | P. Kraus; D. A. Obenchain; I. Frank, Journal of Physical Chemistry A, 2018

Accurate data sets including noncovalent interactions have become essential for benchmarking computational methods. However, while there is much focus on obtaining an accurate description of relative energies, reliable prediction of accurate equilibrium geometries is also important. To facilitate ...


Predicting the Open-Shell Character of Polycyclic Hydrocarbons in Terms of Clar Sextets

18-Jan-2018 | Georges Trinquier; Jean-Paul Malrieu, Journal of Physical Chemistry A, 2018

Rather unexpected spin-symmetry breakings of mean-field single determinants occur in singlet ground states of many families of alternating conjugated hydrocarbons which accept a full on-bond electron pairing. These symmetry breakings may be seen as an indication of the existence of unpaired ...


Rotational Dynamics of Solutes with Multiple Single Bond Axes Studied by Infrared Pump–Probe Spectroscopy

18-Jan-2018 | Masaki Okuda; Kaoru Ohta; Keisuke Tominaga, Journal of Physical Chemistry A, 2018

To investigate the relationship between the structural degrees of freedom around a vibrational probe and the rotational relaxation process of a solute in solution, we studied the anisotropy decays of three different N3-derivatized amino acids in primary alcohol solutions. By performing ...


Challenges in XUV Photochemistry Simulations: A Case Study on Ultrafast Fragmentation Dynamics of the Benzene Radical Cation

18-Jan-2018 | Sophia Bazzi; Ralph Welsch; Oriol Vendrell; Robin Santra, Journal of Physical Chemistry A, 2018

The challenges of simulating extreme ultraviolet (XUV)-induced dissociation dynamics of organic molecules on a multitude of coupled potential energy surfaces are discussed for the prototypical photoionization of benzene. The prospects of Koopmans’ theorem-based electronic structure calculations ...


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