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chemistry, multidisciplinary (3) 3
chemistry, physical (3) 3
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Angewandte Chemie (International ed.), ISSN 1433-7851, 2019, Volume 58, Issue 26, pp. 8867 - 8871
One of the major challenges in organic synthesis is the activation or deconstructive functionalization of unreactive C(sp3)–C(sp3) bonds, which requires using... 
piperidines | deconstructive functionalization | pyrrolidinones | Baeyer–Villiger oxidation | nitrogen heterocycles | Baeyer-Villiger oxidation | OXIDATION | ENANTIOSELECTIVE SYNTHESIS | CHEMISTRY, MULTIDISCIPLINARY | Transition metal compounds | Metal catalysts | Chemical industry | Transition metals | Catalysts | Deamination | Metals | Oxidation | Catalysis | Intermediates
Journal Article
Molecules, ISSN 1420-3049, 12/2018, Volume 24, Issue 1, p. 79
The theoretical calculation of pKa values for Brønsted acids is a challenging task that involves sophisticated and time-consuming methods. Therefore, heuristic... 
Maximum surface potential | PKa | Hydrogen bond | σ-hole | σ–hole | maximum surface potential | pKa | hydrogen bond
Journal Article
Molecules (Basel, Switzerland), ISSN 1420-3049, 2019, Volume 24, Issue 18, p. 3326
Journal Article
Molecules, ISSN 1420-3049, 03/2017, Volume 22, Issue 3, p. 361
... *, Jacinto Sandoval-Lira * and Fernando Sartillo-Piscil * Centro de Investigación de la Facultad de Ciencias Químicas, and Centro de Química de la Benemérita Universidad... 
C-h⋯o interaction | Chiral lactams | α-methylbenzylamine | MP2 | Quantum Theory | Hydrogen Bonding | Models, Chemical | Lactams - chemical synthesis | Models, Molecular | Phenethylamines - chemistry | Lactams - chemistry | H infinity | Polarization | Amides | Hydrogen bonds | Asymmetric synthesis | Hydrogen ion concentration | C−H···O interaction | chiral lactams
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 03/2020, Volume 60, Issue 3, pp. 1445 - 1452
Theoretical calculation of equilibrium dissociation constants is a very computationally demanding and time-consuming process since it requires an extremely... 
Regression models | Solvation | Amino acids | Density functional theory | Nitrogen | Aliphatic compounds | Free energy
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 11/2016, Volume 102, pp. 386 - 391
•The energies of combustion of 2-oxazolidinone and 3-acetyl-2-oxazolidinone were determined by combustion calorimetry.•Formation enthalpies of 2-oxazolidinone... 
2-Oxazolidinone | Energy of combustion | Heat capacity | 3-Acetyl-2-oxazolidinone | Heat of formation | COMBUSTION | ENTHALPIES | CHEMISTRY, PHYSICAL | HEAT | PRESSURE | BOMB CALORIMETRY | THERMODYNAMICS | POLY(DIMETHYLENE URETHANE) | DIMETHYLENE URETHANE | OXAZOLIDINONES | ENERGIES | Combustion
Journal Article
Angewandte Chemie, ISSN 1521-3757, 2019, Volume 131, Issue 26, pp. 8959 - 8963
One of the major challenges in organic synthesis is the activation or deconstructive functionalization of unreactive C(sp3)–C(sp3) bonds, which requires using... 
Stickstoff-Heterocyclen | Dekonstruktive Funktionalisierung | Piperidine | Baeyer-Villiger-Oxidation | Pyrrolidinone | Transition metal compounds | Metal catalysts | Chemical industry | Transition metals | Catalysts | Deamination | Metals | Oxidation | Catalysis | Intermediates
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2018, Volume 122, Issue 1, pp. 239 - 248
The intramolecular hydrogen bond of the N–H···S type has been investigated sparingly by thermochemical and computational methods. In order to study this... 
Journal Article
Journal of organic chemistry, ISSN 0022-3263, 2015, Volume 80, Issue 9, pp. 4481 - 4490
A series of five-, six-, seven-, and eight-membered lactams containing the chiral auxiliary α-methylbenzylamine were structurally analyzed and further studied... 
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 12/2012, Volume 53, Issue 49, pp. 6689 - 6693
Theoretical calculations provided strong evidences supporting the existence of C−H⋯O interactions that determine the rotamer equilibrium of chiral amide... 
Amides | C−H⋯O interaction | Rotamers | Migration | Radicals | C-H⋯O interaction
Journal Article
Journal of organic chemistry, ISSN 0022-3263, 02/2019, Volume 84, Issue 4, pp. 2126 - 2132
The stereocontrolled synthesis of naturally occurring products containing a 5,5-spiroketal molecular structure represents a major synthetic problem. Moreover,... 
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 09/2015, Volume 56, Issue 40, pp. 5416 - 5418
[Display omitted] A chiron approach for the total synthesis of the proposed structure of decurrenside D is reported. The construction of the... 
Chiron approach | Nucleophilic substitution at the anomeric position | Decurrensides | Total synthesis | Proposed structure | ACID | STEREOSELECTIVITY | CHEMISTRY, ORGANIC | DERIVATIVES | Synthesis | Organic compounds
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 6/2016, Volume 135, Issue 6, pp. 1 - 10
Journal Article
Tetrahedron letters, ISSN 0040-4039, 12/2012, Volume 53, Issue 49, p. 6689
Journal Article
Journal of chemical information and modeling, 03/2020, Volume 60, Issue 3, p. 1445
Theoretical calculation of equilibrium dissociation constants is a very computationally demanding and time-consuming process since it requires an extremely... 
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 09/2013, Volume 78, Issue 18, pp. 9127 - 9136
The chemistry of (S)-methyl xanthates derived from xylo- and ribo-furanose derivatives in the presence of the stannyl radical is investigated. Xanthate derived... 
CHEMISTRY, ORGANIC | ALKOXYTHIOCARBONYL RADICALS | DERIVATIVES | Xanthines - chemistry | Quantum Theory | Molecular Structure | Furans - chemistry | Oxygen - chemistry | Xanthines - chemical synthesis | Oxygen | Chemical properties | Research | Xanthates
Journal Article
Molecules (Basel, Switzerland), 12/2018, Volume 24, Issue 1
The theoretical calculation of p a values for Brønsted acids is a challenging task that involves sophisticated and time-consuming methods. Therefore, heuristic... 
Journal Article
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