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Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates III: Butylbenzene Isomers (n-, s-, and t-C14H10)
10.1021/acs.jpca.8b01836 2018-04-18 Ab initio G3(CCSD,MP2)//B3LYP/6-311G(d,p) calculations of potential energy surfaces have been carried out to unravel the mechanism of the initial stages of pyrolysis of three C10H14 isomers: n-, s-, and t-butylbenzenes. The computed energy and molecular param... |
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Ultrafast Photodynamics of Cyano-Functionalized [FeFe] Hydrogenase Model Compounds
10.1021/acs.jpca.8b00661 2018-04-18 [FeFe] hydrogenases are efficient enzymes that produce hydrogen gas under mild conditions. Synthetic model compounds containing all CO or mixed CO/PMe3 ligands were previously studied by us and others with ultrafast ultraviolet or visible pump-infrared probe ... |
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Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex
10.1021/acs.jpca.8b01352 2018-04-18 Long-lived quantum coherence between excited electronic states can enable highly efficient energy and charge transport processes in chemical systems. Recent pump–probe experiments on binuclear platinum complexes identified persistent, periodic beating of tran... |
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Matrix Isolation and Ab Initio Study on the CHF3···CO Complex
10.1021/acs.jpca.8b01485 2018-04-18 Intermolecular complexes between CHF3 and CO have been studied by ab initio calculations and IR matrix isolation spectroscopy. The computations at the MP2 and CCSD(T) levels of theory indicated five minima on the potential energy surface (PES). The most energ... |
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Jahn–Teller Effect of the Benzene Radical Cation: A Direct ab Initio Molecular Dynamics Study
10.1021/acs.jpca.8b00292 2018-04-17 The benzene radical cation (Bz+) is a typical model molecule of the Jahn–Teller (J–T) active species. Bz+ has two structural forms due to the J–T effect. These are the compressed and elongated forms, expressed as Bz+(comp) and Bz+(elong), respectively. In Bz+... |
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Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters
10.1021/acs.jpca.8b01882 2018-04-17 In this work, we studied theoretically two hybrid gold–silver clusters, which were reported to have dual-band emission, using density functional theory (DFT) and linear and quadratic response time-dependent DFT (TDDFT). Hybrid functionals were found to succes... |
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OH Radical as a Probe of the Spin Polarizability in 1- and 2-Naphthol
10.1021/acs.jpca.7b11718 2018-04-17 The relative yields for addition of the OH radical at the various positions of 1- and 2-naphthol provide a measure of the spin polarizability in the naphthols. The observed yields show that addition occurs predominantly at the naphthol positions that are conj... |
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Structural Identification of 19 Purified Isomers of the OPV Acceptor Material bisPCBM by 13C NMR and UV–Vis Absorption Spectroscopy and High-Performance Liquid Chromatography
10.1021/acs.jpca.8b00713 2018-04-17 The molecular structures of 19 purified isomers of bis-phenyl-C62-butyric acid methyl ester were identified by a combination of 13C NMR and UV–vis absorption spectroscopies and high-performance liquid chromatography (HPLC) retention time analysis. All 19 isom... |
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Bonding Properties and Oxidation States of Plutonium in Pu2On (n = 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory
10.1021/acs.jpca.7b12324 2018-04-16 The structural and electronic properties of Pu2On (n = 1–8) molecules have been systematically studied within the screened hybrid density functional theory. On the basis of the calculations, plutonium and oxygen generally prefers forming Pu–O and Pu–O–Pu bond... |
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Melting of the Au20 Gold Cluster: Does Charge Matter?
10.1021/acs.jpca.7b12522 2018-04-14 We investigate the dependence upon the charge of the heat capacities of magic gold cluster Au20 obtained from density functional-based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting temperature... |