Methods to construct molecular potential energy surfaces through automated generation of ab initio electronic structure data are reviewed. Given a chosen method for fitting (electronic energies represented at particular geometries) into an analytic surface, the questions how best select point locations and interface software package with codes in parallel on high-performance computing cluster addressed. It is shown that methods based interpolating moving least squares useful as they lend...

A data-set of nearly 100,000 symmetry unique multi-configurational ab initio points for methane were generated at the (AE)-MRCI-F12(Q)/CVQZ-F12 level, including energies beyond 30,000 cm−1 above minimum and fit into potential energy surfaces (PESs) by several permutation invariant schemes. multi-expansion interpolative combining interpolating moving least squares (IMLS) fitting polynomials (PIP) was able to complete a root-mean-square deviation 1.0 thus used benchmark other methods. The...

We herein report a novel square-planar complex [CoIIL], which was synthesized using the electronically interesting phenalenyl-derived ligand LH2 = 9,9'-(ethane-1,2-diylbis(azanediyl))bis(1H-phenalen-1-one). The molecular structure of is confirmed with help single-crystal X-ray diffraction technique. [CoIIL] mononuclear where Co(II) ion present in geometry coordinated by chelating bis-phenalenone ligand. solid-state packing crystal has been explained supramolecular studies, revealed that...

In this paper, we describe the synthesis of two six-coordinate, pseudo(octahedral) bis(formazanate) Fe(II) complexes based on newly developed redox-active benzothiazole-substituted formazanate ligands. Complexes [FeII(L1)2], 1, and [FeII(L2)2], 2, were synthesized by reacting 1-(benzothiazol-2-yl)-5-phenyl-3-(pyren-1-yl)formazan (L1H) 1-(benzothiazol-2-yl)-5-(2-benzoyl-4-chlorophenyl)-3-phenylformazan (L2H), respectively, with appropriate precursors at room temperature. The molecular...

The sustainable chemical energy of H

Energy transfer in collisions of O2 with a graphite surface was studied by chemical dynamics simulations. The simulations were performed for three collision energies Ei 2.1, 7.4, and 15 kcal/mol, the initial incident angle fixed at θi = 45°. Simulations each temperature Tsurf 300 K. For higher 1177 K, simulation only kcal/mol. following properties determined analyzed + collisions: (1) translational energy distributions scattered O2; (2) distribution final polar azimuthal (3) number bounces...

A chemical dynamics simulation was performed to study low energy collisions between N2 and a graphite surface. The simulations were as function of collision (6.34 14.41 kcal/mol), incident polar angle (20–70°) random azimuthal angle. following properties determined analyzed for the + collisions: (1) translational rotational distributions scattered N2; (2) distribution final (3) number bounces on surface before scattering. Direct scattering with only single bounce is dominant all angles....

Direct chemical dynamics simulations at high temperatures of reaction between 3O2 and graphene containing varied number defects were performed using the VENUS-MOPAC code. Graphene was modeled (5a,6z)-periacene, a poly aromatic hydrocarbon with 5 6 benzene rings in armchair zigzag directions, respectively. Up to six introduced by removing carbon atoms from basal plane. Usage PM7/unrestricted Hartree–Fock (UHF) method, for simulations, validated benchmarking singlet-triplet gaps n-acenes...

Closed-shell phenalenyl (PLY) systems are increasingly becoming more attractive as building blocks for developing promising catalysts and electroactive cathode materials, they have tremendous potential to accept electrons participate in redox reactions. Herein, we report a PLY-based dinuclear [FeIII2(hmbh-PLY)3] complex, 1, its utility material H2O2 fuel cell. Complex 1 was synthesized from new Schiff base ligand, (E)-9-(2-(2-hydroxy-3-methoxybenzylidene)hydrazineyl)-1H-phenalen-1-one,...

Intermolecular energy transfer for the vibrationally excited propylbenzene cation (C9H12+) in a helium bath was studied with chemical dynamics simulations. The bond order relationship and electronic structure calculations were used to develop an intramolecular potential C9H12+. Spin component scaled MP2/6-311++G** intermolecular He + determined from previous explicitly correlated Gaussian calculation. For simulations, C9H12+ prepared 100.1 kcal/mol excitation compare experiment. average...

The predissociations of the E(1)Π state CO are again studied. They include both background predissociation attributed to continuum A(1)Π and accidental due k(3)Π state. calculated using a coupled equations method. three components k introduced. These studied for different isotopologues shown decrease with increasing reduced mass, in agreement experimental results Ubachs et al. [J. Chem. Phys. 113, 547 (2000)].

A special case of predissociation, known as indirect or accidental predissociation observed in the Rydberg E1Π bound state CO is discussed. We resort to ab initio potentials order determine plausible mechanism for this predissociation. Values width valence k3Π CO, obtained from Fermi's golden rule, are also reported. The mixed (v = 1, J 7) 0.033 cm−1 compared experimental value 0.034 cm−1. E − E′ with 28, v 0 found be near resonance condition 4, 28) state, thus providing means

A nickel(II) complex [Ni(HL)2] 1 was synthesized by treatment of a new catecholaldimine-based ligand with NiCl2·6H2O in methanol at room temperature. Complex showed excellent catalytic activity where aromatic and heterocyclic alcohols were rapidly converted into trans-cinnamonitrile one-pot manner via oxidative olefination the presence KOH. The potential disclosed catalyst results obtained for direct conversion to two different functionalities (trans-cinnamonitrile aldehydes) are well...

A magnetic quantum dot (MQD) based cellular nanoprobe, composed of a oxide nanoparticle component and component, has been synthesized used for both imaging separation. The successful synthesis is on reverse micelle polyacrylate coating in the presence nanoparticles, followed by their functionalization via conjugation chemistry.

Photoabsorption cross-section values are computed for the A1Π–X1Σ+ transition in 12C16O by a time-dependent quantum mechanical method. The oscillator strength shown to be good agreement with available experimental and theoretical values. small differences between our results could accounted weak interactions A1Π state triplet states (a'3Σ+, e3Σ− d3Δ) that cross PEC of A near its minimum. Calculations different isotopologues CO (12C17O,12C18O 13C16O) reveal mass dependence becomes more...

The 1:1 dimer of borazine–acetylene has been studied for the first time, both experimentally and computationally. was trapped in Ar N2 matrices, using infrared spectroscopy. Our experiments clearly revealed two isomers complex, one which N–H borazine interacted with carbon acetylene, another C–H acetylene formed a hydrogen bond nitrogen atom borazine. formation matrix evidenced by shifts vibrational frequencies appropriate modes. Reassuringly, experimental observations were corroborated our...

We report the isolation of five new discrete diorganotin di-/mono-carboxylate structures achieved by employing an intramolecular coordination approach.

In this paper, the synthesis and characterization of a mononuclear zinc complex (1) containing redox-active bis(4-antipyrinyl) derivative 3-cyanoformazanate ligand is reported it further employed for resistive switching memory application.

Semiempirical quantum mechanical methods provide a middle ground to molecule-surface interactions between computationally demanding full ab initio chemistry calculations and force-field calculations. In the present study, PM7 semiempirical method is used evaluate adsorption energy values of X@h-BN monolayer [X=O, OH, H2 O], followed by mechanistic study oxygen-induced water dissociation on free-standing h-BN monolayer. Based oxygen configurations, two reaction pathways for are studied that...

A novel mononuclear bis(formazanate)zinc complex (1) based on a redox-active 1-(benzothiazol-2-yl)-5-(2-benzoyl-4-chlorophenyl)-3-phenyl formazan ligand has been synthesized and characterized. Complex 1 was prepared by reacting one equivalent of Zn(OCOCH

The reversible redox behavior of electroactive organic groups in organometallic compounds makes them a potential candidate for preparing electrode materials the emerging generation high-performance lithium-ion battery (LIB) applications. Meanwhile, due to their nontoxic nature and cost-effective manufacturing, huge various tin–sulfur-based has been explored LIB On account superior advantage organic- Sn–S-based electrodes, tetranuclear organotin sulfide cage, [(RSnIV)4(μ-S)6], 2, was designed...