cclib: A library for package‐independent computational chemistry algorithms

O’Boyle, Noel M.; Tenderholt, Adam L.; Langner, Karol M.

doi:10.1002/jcc.20823

Cited by 5,266 publications

(2,255 citation statements)

References 13 publications

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“…29 GaussSum software was utilized to simulate the UV−vis spectra. 30 To predict the TR 3 spectra, second-order Møller−Plesset perturbation theory (MP2) with a 6-311G(d,p) basis set was employed to optimize the structures and predict the Raman spectra of key intermediates. A Lorentzian function with a 15 cm −1 bandwidth for the vibrational frequencies and a frequency scaling factor of 0.974 was used in the comparison of the calculated results with the experimental spectra.…”

Section: Methodsmentioning

confidence: 99%

Direct Spectroscopic Detection and EPR Investigation of a Ground State Triplet Phenyl Oxenium Ion

Albright

Hanway

et al. 2015

J. Am. Chem. Soc.

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Oxenium ions are important reactive intermediates in synthetic chemistry and enzymology, but little is known of the reactivity, lifetimes, spectroscopic signatures, and electronic configurations of these unstable species. Recent advances have allowed these short-lived ions to be directly detected in solution from laser flash photolysis of suitable photochemical precursors, but all of the studies to date have focused on aryloxenium ions having closed-shell singlet ground state configurations. To study alternative spin configurations, we synthesized a photoprecursor to the m-dimethylamino phenyloxenium ion, which is predicted by both density functional theory and MRMP2 computations to have a triplet ground state electronic configuration. A combination of femtosecond and nanosecond transient absorption spectroscopy, nanosecond time-resolved Resonance Raman spectroscopy (ns-TR 3 ), cryogenic matrix EPR spectroscopy, computational analysis, and photoproduct studies allowed us to trace essentially the complete arc of the photophysics and photochemistry of this photoprecursor and permitted a first look at a triplet oxenium ion. Ultraviolet photoexcitation of this precursor populates higher singlet excited states, which after internal conversion to S 1 over 800 fs are followed by bond heterolysis in ∼1 ps, generating a hot closed-shell singlet oxenium ion that undergoes vibrational cooling in ∼50 ps followed by intersystem crossing in ∼300 ps to generate the triplet ground state oxenium ion. In contrast to the rapid trapping of singlet phenyloxenium ions by nucleophiles seen in prior studies, the triplet oxenium ion reacts via sequential H atom abstractions on the microsecond time domain to ultimately yield the reduced m-dimethylaminophenol as the only detectable stable photoproduct. Band assignments were made by comparisons to computed spectra of candidate intermediates and comparisons to related known species. The triplet oxenium ion was also detected in the ns-TR 3 experiments, permitting a more clear assignment and identifying the triplet state as the π,π* triplet configuration. The triplet ground state of this ion was further supported by photolysis of the photoprecursor in an ethanol glass at ∼4 K and observing a triplet species by cryogenic EPR spectroscopy. Disciplines Materials Chemistry | Other Chemistry | Physical Chemistry CommentsReprinted (adapted) with permission from J. Am. Chem. Soc., 2015, 137 (32) ABSTRACT: Oxenium ions are important reactive intermediates in synthetic chemistry and enzymology, but little is known of the reactivity, lifetimes, spectroscopic signatures, and electronic configurations of these unstable species. Recent advances have allowed these short-lived ions to be directly detected in solution from laser flash photolysis of suitable photochemical precursors, but all of the studies to date have focused on aryloxenium ions having closed-shell singlet ground state configurations. To study alternative spin configurations, we synthesized a photoprecursor to the m-dimethylamino phe...

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Section: Methodsmentioning

confidence: 99%

Direct Spectroscopic Detection and EPR Investigation of a Ground State Triplet Phenyl Oxenium Ion

Albright

Hanway

et al. 2015

J. Am. Chem. Soc.

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“…4. The GaussSum2.2 Program [22] is used to illustrate the group contribution of molecular orbitals as shown in Fig. 4.…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

et al. 2017

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In this work an attempt is made to analysis of the possible different conformers of p-coumaric acid (PCA) by using density functional method. The total energy of four possible conformers were calculated by using B3LYP/6-311G(d,p) method. Computational result identifies that the most stable conformer of PCA is C2. The formation of inter-and intra-molecular hydrogen bonding between -OH and -COOH group gave the evidence for dimer formation for PCA molecule. The highest occupied-lowest unoccupied molecular orbital analysis shows that the negative electrostatic region situated over the -COOH group and positive electrostatic potential region are localized on ring system and all hydrogen. The PCA has been screened to anti-microbial activity and found to exhibit antibacterial effects. Molecular docking results suggest that PCA may exhibit inhibitory activity against lung cancer protein and may act as potential against lung cancer.

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“…Vibrational modes and molecular orbitals (MOs) were visualized using Molden 31 and GaussView v4.1 (Gaussian, Inc.), respectively, after extraction from the output files using GaussSum. 32 …”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Synthesis, Characterization, and Photophysics of Oxadiazole- and Diphenylaniline-Substituted Re(I) and Cu(I) Complexes

et al. 2013

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Transition-metal complexes of the types [Re(CO)3Cl(NN)], [Re(CO)3py(NN)]+, and [Cu(PPh3)2(NN)]+, where NN = 4,4′-bis(5-phenyl-1,3,4-oxadiazol-2-yl)-2,2′-bipyridine (OX) and 4, 4′-bis(N,N-diphenyl-4-[ethen-1-yl]-aniline)-2,2′-bipyridine (DPA), have been synthesized and characterized. Crystal structures for [Re(CO)3Cl(DPA)] and [Cu(PPh3)2(OX)]BF4 are presented. The crystal structure of the rhenium complex shows a trans arrangement of the ethylene groups, in agreement with density functional theory calculations. The structure of the copper complex displays the planar aromatic nature of the bpy-oxadiazole ligand. Density functional theory modeling of the complexes was supported by comparison of calculated and experimental normalized Raman spectra; the mean absolute deviations of the complexes were <10 >cm-1. The Franck-Condon state was investigated using UV-vis and resonance Raman spectroscopic as well as density functional theory computational techniques. It was shown that the lowest energy absorption peaks are metal to ligand charge transfer and ligand-centered charge transfer for the oxadiazole-and diphenylaniline-substituted bipyridine ligands, respectively. The lowest energy excited states were characterized using transient emission and absorption spectroscopic techniques in conjunction with density functional theory calculations. These showed that the DPA complexes had ligand-centered nonemissive "dark" states with lifetimes ranging from 300 to 2000 ns. The crystal structure of the rhenium complex shows a trans arrangement of the ethylene groups, in agreement with density functional theory calculations. The structure of the copper complex displays the planar aromatic nature of the bpy−oxadiazole ligand. Density functional theory modeling of the complexes was supported by comparison of calculated and experimental normalized Raman spectra; the mean absolute deviations of the complexes were <10 cm −1 . The Franck−Condon state was investigated using UV−vis and resonance Raman spectroscopic as well as density functional theory computational techniques. It was shown that the lowest energy absorption peaks are metal to ligand charge transfer and ligand-centered charge transfer for the oxadiazole-and diphenylaniline-substituted bipyridine ligands, respectively. The lowest energy excited states were characterized using transient emission and absorption spectroscopic techniques in conjunction with density functional theory calculations. These showed that the DPA complexes had ligand-centered nonemissive "dark" states with lifetimes ranging from 300 to 2000 ns.

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cclib: A library for package‐independent computational chemistry algorithms

Cited by 5,266 publications

References 13 publications

Direct Spectroscopic Detection and EPR Investigation of a Ground State Triplet Phenyl Oxenium Ion

Direct Spectroscopic Detection and EPR Investigation of a Ground State Triplet Phenyl Oxenium Ion

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

Synthesis, Characterization, and Photophysics of Oxadiazole- and Diphenylaniline-Substituted Re(I) and Cu(I) Complexes

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