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2010, ISBN 1848162472, cm.
Book
2. Full Text Formation of Criegee intermediates and peroxy acids: a computational study of gas-phase 1,3-cycloaddition of ozone with catechol (Electronic supplementary information (ESI) available: Coordinates for optimized geometries of reactants, pre-reactive complexes, transition states and products for the 1,3 cycloaddition of ozone with catechol. IRC paths for the steps involved in 1,3 cycloaddition of ozone with catechol (Fig. S1–S4). Scan for TS search (Fig. S5). The forward and backward energy barriers for the formation of primary ozonides from endo and exo addition of ozone to catechol (Table S1). Absolute energies, zero point energies (ZPE), thermal correction to energy (ΔE), thermal correction to enthalpy (ΔH), thermal correction to Gibbs free energy (ΔG) in atomic units, total partition function (Q) of stable conformers, transition states and pre-reactive complexes and imaginary frequencies of transition states (Im ω in cm−1) obtained from B3LYP/6-311+G(2df,2p) and MN15/6-311+G(2df,2p) methods (Tables S2 and S3). Energies (in a.u.) of conformers, transition states and pre-reactive complexes calculated at CCSD(T)/cc-pVXZ (X = 2, 3) and the corresponding T1 diagnostics values and the CCSD(T)/CBS limit for the structure obtained from the B3LYP/6-311+G(2df,2p) method (Table S4). Zero-point corrected relative energies (kJ mol−1) of the reactants, pre-reactive complexes, transition states, intermediates, and products calculated by the B3LYP/6-311+G(2df,2p) and CCSD(T)/CBS//B3LYP/6-311+G(2df,2p) methods (Table S5). Forward energy barriers (EF), reverse energy barriers (ER) in kJ mol−1 for the individual reactions involved in the 1,3 cycloaddition of ozone with catechol (Table S6). See DOI: 10.1039/c9cp01312a)
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 27, pp. 14589 - 14597
A detailed theoretical investigation of gas-phase 1,3-cycloaddition of ozone with catechol is presented to explore the discrepancies in previous theoretical... 
Organic chemistry | Gibbs free energy | Cycloaddition | Rate constants | Mathematical analysis | Enthalpy | Partitions (mathematics) | Ozone | Catechol | Ozonides
Journal Article
Energy, ISSN 0360-5442, 06/2018, Volume 152, pp. 896 - 905
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 08/2010, Volume 114, Issue 32, pp. 10235 - 10253
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 04/2016, Volume 95, pp. 21 - 25
Three pyridinium-based ionic liquids of [C py][DCA] ( = 3, 4, 5) ( -alkyl-pyridinium dicyanamide) were prepared and characterized by H NMR ( H nuclear magnetic... 
Ionic liquids | Molar surface Gibbs energy | Surface tension | Density | Refractive index | N=2 | POLARITY | CO2 | CHEMISTRY, PHYSICAL | SOLUBILITY | MIXTURES | THERMODYNAMICS | REFRACTIVE-INDEX | Spectroscopy | Mathematical analysis | Refractivity | Polarity | Constants | Nuclear magnetic resonance
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 10/2016, Volume 101, pp. 278 - 284
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 2012, Volume 134, Issue 33, pp. 13787 - 13795
A series of diketopyrrolopyrrole (DPP)-based small band gap polymers has been designed and synthesized by Suzuki or Stille polymerization for use in polymer... 
CONVERSION EFFICIENCY | DESIGN | OPEN-CIRCUIT VOLTAGE | CONJUGATED POLYMERS | ELECTRON-DONOR | PERFORMANCE | SEMICONDUCTORS | CHARGE SEPARATION | BAND-GAP POLYMER | BLENDS | CHEMISTRY, MULTIDISCIPLINARY | Measurement | Solar cells | Solar batteries | Analysis | Pyrrole | Materials | Polymerization | Chemical properties | Charge transfer | Gibbs' free energy
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 04/2005, Volume 109, Issue 14, pp. 6676 - 6687
The recently introduced hills method (Proc. Natt. Acad. Sci. U.S.A. 2002, 99, 12562) is a powerful tool to compute the multidimensional free energy surface of... 
DENSITY | MINIMA | SADDLE-POINTS | CHEMISTRY, PHYSICAL | ION | TRANSITION-STATES | MOLECULAR-DYNAMICS SIMULATION | S(N)2 REACTION | WATER | Intrinsic factor (Physiology) | Research | Vitamin B12 metabolism | Chemistry, Physical and theoretical | Gibbs' free energy
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 12/2005, Volume 109, Issue 49, pp. 23618 - 23623
We present here a cell model for evaluating Gibbs energy barriers corresponding to bimolecular reactions (or processes of larger molecularity) in which a loss... 
3RD-ROW ATOMS | MOLECULAR CALCULATIONS | CH3X+F-X | S(N)2 REACTIONS | AB-INITIO | GAS-PHASE | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | SOLVATION | SOLVENT | Continuum mechanics | Solvation | Analysis | Gibbs' free energy
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 06/2016, Volume 97, pp. 221 - 227
A new Eötvös equation, = B ( − ), was obtained, where is the molar surface Gibbs energy; B = is the molar surface entropy; the product of B with critical... 
Molar surface Gibbs free energy | Polarity | Surface tension | Eötvös equation | Threonine | Ionic liquid | VAPORIZATION ENTHALPIES | CHEMISTRY, PHYSICAL | TENSION | PROPIONATE | DENSITY | Eotvos equation | THERMODYNAMICS | TEMPERATURE | AMINO-ACIDS | REFRACTIVE-INDEX | Gibbs free energy | Mathematical analysis | Refractive index | Refractivity | Ionic liquids | Amino acids
Journal Article
Chemical Engineering Science, ISSN 0009-2509, 11/2018, Volume 190, pp. 122 - 125
We establish an analytical representation for the prediction of the molar Gibbs free energies of gaseous diatomic molecule substances. By comparing the... 
Gaseous phosphorus dimer | Gibbs free energy | Analytical representation | THERMODYNAMIC PROPERTIES | CARBON | SILICON | DIATOMIC-MOLECULES | ENGINEERING, CHEMICAL | METHANE | P-2 | MODELS | IMPLANTATION | EQUILIBRIUM | ENTROPY
Journal Article
2007, Study ed., Springer series in chemical physics, ISBN 3540736174, Volume 86
Web Resource
2007, Study ed., Springer series in chemical physics, ISBN 3540736174, Volume 86
Web Resource
Journal of Physical Chemistry B, ISSN 1520-6106, 08/2008, Volume 112, Issue 32, pp. 9709 - 9719
Journal Article
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