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chemistry, multidisciplinary (5) 5
isomerization (4) 4
b3lyp/6-311g++//b3lyp/6-31g (3) 3
chemical properties (3) 3
chemistry, physical (3) 3
dna (3) 3
equilibrium acidities (3) 3
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2-pyrrolidone (2) 2
amides (2) 2
analysis (2) 2
aniline (2) 2
aza-henry reaction (2) 2
b3lyp/6‐311g + +//b3lyp/6‐31g (2) 2
base-pair stability (2) 2
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furans - chemistry (2) 2
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hydrogen bonding (2) 2
hydrogen bonds (2) 2
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interacting quantum atoms (2) 2
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spectroscopy (2) 2
sulfur-trioxide (2) 2
uracil derivatives (2) 2
1,3-dicarbonyl compounds (1) 1
4-substituted n-anilines (1) 1
[c5h5o] (1) 1
[c5h6o] (1) 1
ab-initio (1) 1
acid rain (1) 1
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aliphatic compounds (1) 1
alpha,alpha-disubstituted aldehydes (1) 1
amide (1) 1
amides and imides (1) 1
amine thiourea catalysts (1) 1
amine-thioureas (1) 1
aniline compounds - chemistry (1) 1
antifungal (1) 1
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The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 10, pp. 2098 - 2110
We investigate the electronic structure and noncovalent interactions within cation–radical complexes that are relevant in the electron impact mass spectrometry... 
MCLAFFERTY REARRANGEMENT | ENERGY | 4-SUBSTITUTED N-(2-FURYLMETHYL)ANILINES | MECHANISM | MASS-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | FRAGMENT | CHEMISTRY, PHYSICAL | ATOMS | ANTIFUNGAL | SET SUPERPOSITION ERROR | Chemical properties | Aniline | Structure | Methyl groups | Mathematical analysis | Isomerization | Charge | Cations | Bonding | Mass spectrometry | Radicals | Fragmentation
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2012, Volume 116, Issue 49, pp. 12136 - 12147
The energy-dependent branching ratios of the complementary fragment ions [C5H5O]+ and [HC6H4NH]+ ([M – C5H5O]+), originating from the N-(2-furylmethyl)aniline... 
Ions - chemistry | Quantum Theory | Molecular Structure | Spectrometry, Mass, Electrospray Ionization | Aniline Compounds - chemistry | Furans - chemistry
Journal Article
Catalysis Science and Technology, ISSN 2044-4753, 2017, Volume 7, Issue 19, pp. 4470 - 4477
The design of new catalysts usually involves the synthesis and experimental evaluation of many compounds. We report herein an alternative methodology for... 
AZA-HENRY REACTION | HYDROGEN-BONDING DONORS | COMPLEX | ENANTIOSELECTIVITY | AMINE THIOUREA CATALYSTS | STEREOCENTERS | NITROOLEFINS | CHEMISTRY, PHYSICAL | ATTRACTIVE NONCOVALENT INTERACTIONS | ASYMMETRIC MICHAEL ADDITION | CYANOSILYLATION
Journal Article
ISSN 1359-7345, 1/2019, Volume 55, Issue 11, pp. 1556 - 1559
We used our recently proposed acidity-basicity interplay (ABI) model ( Chem. Sci. , 2018, 9 , 4402) and the Jorgensen secondary interactions hypothesis (JSIH)... 
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 12/2018, Volume 1173, pp. 608 - 611
We report an easy method to estimate relative hydrogen bond basicities of amides and imides in chloroform via 1H NMR experiments. We established hydrogen... 
Amides and imides | Density functional theory | NMR | Hydrogen bond basicity | BASES | CONSTANTS | ORGANOCATALYSIS | CHEMISTRY, PHYSICAL | DISSOCIATION ENERGIES | UREAS | SOLVENTS | EQUILIBRIUM ACIDITIES | LACTAMS | DERIVATIVES | Specific gravity | Hydrogen | Analysis | Bonds | Density functionals | Amides | Hydrogen bonding | Methods
Journal Article
Chemical Communications, ISSN 1359-7345, 2019, Volume 55, Issue 11, pp. 1556 - 1559
We used our recently proposed acidity-basicity interplay (ABI) model (Chem. Sci., 2018, 9, 4402) and the Jorgensen secondary interactions hypothesis (JSIH) to... 
CHEMISTRY, MULTIDISCIPLINARY | AMIDE | DNA | HYDROGEN-BONDS
Journal Article
Chemical science, ISSN 2041-6520, 05/2018, Volume 9, Issue 19, pp. 4402 - 4413
Amides dimerise more strongly than imides despite their lower acidity. Such an unexpected result has been rationalised in terms of the Jorgensen Secondary... 
Journal Article
ORGANIC & BIOMOLECULAR CHEMISTRY, ISSN 1477-0520, 12/2019, Volume 17, Issue 47, pp. 10045 - 10051
We evaluated thiourea organocatalysts that incorporate a chiral group which includes a trifluoromethyl moiety and contrasted their performance with... 
CHEMISTRY, ORGANIC | ORGANOCATALYSTS | ENANTIOSELECTIVE MICHAEL ADDITION | MALEIMIDES | CONJUGATE ADDITION | ALPHA,ALPHA-DISUBSTITUTED ALDEHYDES
Journal Article
Chemical Communications, ISSN 1359-7345, 2017, Volume 53, Issue 25, pp. 3516 - 3519
State-of-the-art chemical bonding analyses show that water clusters have a bifunctional catalytic role in the formation of H2SO4 in acid rain. The embedded H2O... 
SULFUR-TRIOXIDE | INTERACTING QUANTUM ATOMS | GAS-PHASE REACTION | HYDROGEN-BOND | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 10, pp. 2098 - 2110
Journal Article
Chemical Communications : Chem Comm, ISSN 1359-7345, 01/2019, Volume 55, Issue 11, pp. 1556 - 1559
We used our recently proposed acidity–basicity interplay (ABI) model (Chem. Sci., 2018, 9, 4402) and the Jorgensen secondary interactions hypothesis (JSIH) to... 
Stability | Bonding strength | Trends | Basicity
Journal Article
Chemical Communications: Chem Comm, ISSN 1359-7345, 03/2017, Volume 53, Issue 25, pp. 3516 - 3519
State-of-the-art chemical bonding analyses show that water clusters have a bifunctional catalytic role in the formation of H2SO4 in acid rain. The embedded H2O... 
State of the art | Catalysts | Acid rain | Clusters | Chemical bonds | Formations | Catalysis | Monomers
Journal Article
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