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Journal of Inorganic Biochemistry, ISSN 0162-0134, 09/2008, Volume 102, Issue 9, pp. 1719 - 1730
A series of cis-bis{5-[(E)-2-(aryl)-1-diazenyl]quinolinolato}di-n-butyltin(IV) complexes has been synthesized and characterized by H-, C-, Sn NMR, ESI-MS... 
Crystal structures | NMR | 5-[(E)-2-(aryl)-1-diazenyl]quinolin-8-ol | Cytotoxicity | ESI-MS | Di-n-butyltin(IV) complexes | Sn Mössbauer
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/1998, Volume 102, Issue 30, pp. 6181 - 6185
The principle of hard and soft acids and bases has been applied in a local sense to rationalize the regiochemistry in cycloaddition reaction of a few typical... 
VALENCY | BASES | POLARIZABILITY | REACTIVITY | CHEMISTRY, PHYSICAL | SOFT ACIDS | PRINCIPLE | MAXIMUM HARDNESS | MOLECULES | Case studies | Reactivity (Chemistry) | Molecules | Chemical reactions | Ring formation (Chemistry) | Research
Journal Article
Archives of Agronomy and Soil Science, ISSN 0365-0340, 04/2019, Volume 65, Issue 5, pp. 670 - 685
Journal Article
ISSN 1144-0546, 3/2020, 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... 
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2011, Volume 502, Issue 1-3, pp. 23 - 28
...) and hybrid density functional model MPWB1 K method. The hydrogen abstraction reaction from the -CH group is found to be the dominant reaction channel, whereas hydrogen... 
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2015, Volume 113, Issue 5, pp. 508 - 520
.... The rate coefficients are determined for the first time over a wide range of temperature 250-1000 K... 
Thermochemistry | Reaction kinetics | Carbon dioxide | Global warming | Density | Bonding | Heat of formation | Channels | Radicals
Journal Article
Molecular physics, ISSN 0026-8976, 03/2015, Volume 113, Issue 5, pp. 508 - 520
Journal Article
New journal of chemistry, ISSN 1144-0546, 01/2020, Volume 44, Issue 11, pp. 4276 - 4284
...–1000 K and fitted into a three-parameter Arrhenius equation. The subsequent atmospheric degradation of the product radical C·F2CF2OCHF2 is explored to understand its possible fate and impact in the atmosphere. 
Potential energy | Dynamic tests | Thermochemistry | Quantum chemistry | Mathematical analysis | Conformational analysis | Reaction kinetics
Journal Article
Journal of Fluorine Chemistry, ISSN 0022-1139, 07/2015, Volume 175, pp. 185 - 192
Atmospheric chemistry of (CF3)2C(OH)CH3 is theoretically investigated for the first time using DFT based M06-2X method. Three important H-abstraction channels... 
Potential energy surface | M06-2X | Rate coefficient | Global warming potentials | Atmospheric lifetime | Fluorinated alcohols
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2015, Volume 113, Issue 5, pp. 508 - 520
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 01/1999, Volume 64, Issue 1, pp. 65 - 69
The transition structure and energy barrier for the concerted addition of fulminic acid to acetylene, a prototypical 1,3-dipolar cycloaddition, have been... 
ABINITIO | CHEMISTRY, ORGANIC | LOCAL SOFTNESS | REACTION COORDINATE | HARDNESS | MODEL | Ring formation (Chemistry) | Research | Acids | Acetylene | Organic compounds
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/1998, Volume 102, Issue 29, pp. 6010 - 6016
The optimized geometries, harmonic vibrational frequencies, and energies of the three cyclic structures of the thymine−water complex are computed using density... 
HYDROGEN-BONDED COMPLEXES | INFRARED-SPECTRUM | DNA BASES | DENSITY-FUNCTIONAL METHODS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | MATRIX-ISOLATED URACIL | FORCE-FIELDS | AFFINITIES | ARGON MATRICES | Case studies | Molecular association | Purines | Pyrimidines | Research | Hydrogen bonding
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2004, Volume 108, Issue 3, pp. 484 - 489
Hydrogen abstraction by C2H, OH, CH3, CF3, C2H3, and C2H5 radicals from methane and propene and addition reactions of these radicals with substituted propenes... 
LOCAL SOFTNESS | CYCLOADDITION | ACIDS | ISOCYANIDE | REGIOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRONEGATIVITY SCALE | CHEMISTRY, PHYSICAL | HSAB PRINCIPLE | HARDNESS | DENSITY-FUNCTIONAL THEORY | REGIOSELECTIVITY | Reactivity (Chemistry) | Radicals (Chemistry) | Research
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2014, Volume 112, Issue 21, pp. 2791 - 2801
Halogen bonds have received a great deal of attention in recent years. In this work, the interaction between fluorinated dimethyl ethers (n F = 0-4) and... 
fluorinated ethers | interaction energy | molecular chlorine | MP2 | NBO analysis | RAMAN-SPECTRA | CENTER-DOT-O | BLUE SHIFTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHARGE-TRANSFER COMPLEXES | HALOGEN BONDS | CL ATOMS | SIGMA | GAS-PHASE REACTIONS | INTERMOLECULAR INTERACTIONS | Orbitals | Dimethyl ether | Infrared | Chlorine | Halogens | Ethers | Fluorination | Elongation
Journal Article
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