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Chemistry – An Asian Journal, ISSN 1861-4728, 09/2014, Volume 9, Issue 9, pp. 2392 - 2396
Oxidative amination of azoles through catalytic CH bond activation is a very important reaction due to the presence of 2‐aminoazoles in several biologically... 
benzoxazole | CH activation | amination | heterogeneous catalysis | manganese | C-H activation
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 05/2016, Volume 116, Issue 9, pp. 670 - 680
Journal Article
Journal of Photochemistry and Photobiology A: Chemistry, ISSN 1010-6030, 05/2017, Volume 341, pp. 115 - 126
The photophysical behavior of a series of flexible di-2-pyridylaminomethyl substituted ligands systematically substituted on a rigid benzene core and their... 
DFT calculation | Time-resolved fluorescence | (2-Pyridyl-aminomethyl) benzene Re(I) complex | Energy transfer and trapping | Antenna system
Journal Article
NEW JOURNAL OF CHEMISTRY, ISSN 1144-0546, 03/2020, Volume 44, Issue 11, pp. 4276 - 4284
...) along with small curvature tunneling (SCT) correction over the temperature range of 200-1000 K and fitted into a three-parameter Arrhenius equation. The subsequent atmospheric degradation of the product radical C center dot F2CF2OCHF2 is explored to understand its possible fate and impact in the atmosphere. 
DENSITY FUNCTIONALS | MECHANISM | KINETICS | THERMOCHEMISTRY | RATE CONSTANTS | CHEMISTRY | OH RADICALS | GAS-PHASE REACTIONS | CHEMISTRY, MULTIDISCIPLINARY | THEORETICAL INVESTIGATIONS | HYDROFLUOROETHERS
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 07/2016, Volume 1115, pp. 8 - 16
The reactions of rhenium starting precursor with the corresponding N,N′-bidentate 2,2′-dipyridylamine ligands (L1−L5) in toluene medium under nitrogen... 
Tricarbonylrhenium(I) complexes | 1,3,5-tris(di-2-pyridylaminomethyl)benzene | 2,2′-dipyridylamine ligands | Cytokinins | Benzene | Analysis | Time dependence | Synthesis (chemistry) | Emission spectroscopy | Diffraction | Molecular structure | Mathematical analysis | Emission analysis | Ligands
Journal Article
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2017, Volume 1119, pp. 1 - 9
[Display omitted] •First theoretical study is performed on the kinetics and mechanism of the reaction of CHF2CF2CH2OH with OH radicals.•Important reaction... 
CHF2CF2CH2OH | Global warming potential | Atmospheric lifetime | Kinetics | H-abstraction reaction | OH radical | CHF | RATE COEFFICIENTS | HYDROGEN ABSTRACTION | DIRECT DYNAMICS | CHLORINE ATOMS | CHEMISTRY, PHYSICAL | DENSITY FUNCTIONALS | UV SPECTRA | CL ATOMS | ABSORPTION CROSS-SECTIONS | GAS-PHASE REACTIONS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2013, Volume 117, Issue 33, pp. 8010 - 8016
Theoretical investigations are carried out on the interaction between fluorinated dimethyl ethers (FDME, n F = 0–4) and the Cl atom. Short intermolecular... 
Quantum Theory | Chlorides - chemistry | Methyl Ethers - chemistry | Oxygen - chemistry | Electrons
Journal Article
Molecular biology international, ISSN 2090-2182, 12/2013, Volume 2013, pp. 783925 - 6
Mitochondrial 12S rRNA has proven to be a useful molecular marker for better conservation and management of the endangered species. Polymerase chain... 
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 05/2017, Volume 1135, pp. 112 - 117
The interaction between sulfides (H2S, CH3SH, CH3CH2SH, CH3SCH3 and CH3SCH2F) and atomic chlorine is investigated using DFT based LC-BLYP and CCSD(T) methods... 
Sulfides | 2c-3e bonding | CCSD(T) | Adduct formation | Chlorine atom
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1115, p. 158
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.comptc.2017.06.013 *... 
Ionization | Isomerization | Activation energy
Journal Article
Computational and theoretical chemistry, ISSN 2210-271X, 09/2017, Volume 1115, pp. 158 - 168
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 05/2017, Volume 1135, p. 112
The interaction between sulfides (H.sub.2S, CH.sub.3SH, CH.sub.3CH.sub.2SH, CH.sub.3SCH.sub.3 and CH.sub.3SCH.sub.2F) and atomic chlorine is investigated using... 
Sulfides | Ionization | Analysis | Force and energy
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 02/2020, Volume 1202, p. 127309
The interaction between carbon disulfide and para-substituted pyridines (X = NH2, CH3, H, F, CN, NO2) are investigated by theoretical methods. Four different... 
Substituted pyridines and CS2 | Chalogen bonds | Electrostatic potential | Tetrel bonds | HOLE | BLUE SHIFTS | CHEMISTRY, PHYSICAL | SULFUR | HALOGEN | HYDROGEN-BONDS | DEPENDENCE | COMPETITION | PNICOGEN BOND | CHALCOGEN-BONDED COMPLEXES | ATOMS
Journal Article
Journal of photochemistry and photobiology. A, Chemistry., ISSN 1010-6030, 05/2017, Volume 341, p. 115
The photophysical behavior of a series of flexible di-2-pyridylaminomethyl substituted ligands systematically substituted on a rigid benzene core and their... 
Fluorescence spectroscopy | Spectroscopy | Hydrocarbons | Fluorescence | Molecular orbitals | Physical properties | Hydrogen bonding | Mathematical analysis | Optical properties | Benzene | Chemical bonds | Ligands | Density functional theory | Charge transfer | Bonding
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2004, Volume 108, Issue 51, pp. 11362 - 11368
The homolytic bond dissociation enthalpies (BDEs) for the P−H bonds in substituted phenylphosphines (X−C6H4−PH2) have been estimated using the (RO)B3LYP... 
ACIDITIES | PHENOLS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | THIOPHENOLS | CHEMISTRY, PHYSICAL | REDOX | ENERGIES | COMPUTATIONAL ANALYSIS
Journal Article
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