Advances in determining the absolute proton affinities of neutral organic molecules in the gas phase and their interpretation: a theoretical account
ZB Maksic, B Kovacevic, R Vianello - Chemical reviews, 2012 - ACS Publications
The proton is the smallest and the lightest atomic nucleus and is the most abundant in the
universe. Notwithstanding its minute size, it plays gargantuan roles in chemistry …
universe. Notwithstanding its minute size, it plays gargantuan roles in chemistry …
Enhanced basicity of push–pull nitrogen bases in the gas phase
ED Raczyńska, JF Gal, PC Maria - Chemical Reviews, 2016 - ACS Publications
Nitrogen bases containing one or more pushing amino-group (s) directly linked to a pulling
cyano, imino, or phosphoimino group, as well as those in which the pushing and pulling …
cyano, imino, or phosphoimino group, as well as those in which the pushing and pulling …
Two C 2-symmetric chelating P 2-bisphosphazene superbases connected via a binaphthyl backbone–synthesis, structural features and preparation of a cationic alkyl …
JF Kögel, NJ Kneusels, J Sundermeyer - Chemical Communications, 2014 - pubs.rsc.org
Two P2-phosphazenyl groups were linked via a C2-symmetric binaphthyl backbone
resulting in two novel chiral superbases with dimethylamino and pyrrolidino substituents. We …
resulting in two novel chiral superbases with dimethylamino and pyrrolidino substituents. We …
Strategic design of small and versatile bicyclic organic superbases: a density functional study
A Singh, B Ganguly - New Journal of Chemistry, 2008 - pubs.rsc.org
It is shown by a reliable DFT method that bicyclic structures 7–10, constructed using 1, 3-
diaminopropane as an essential building block, can act as powerful neutral organic …
diaminopropane as an essential building block, can act as powerful neutral organic …
First principles studies toward the design of silylene superbases: a density functional theory study
In this paper we have reported for the first time some designed silylene superbases using
DFT calculations. These divalent Si (II) compounds can act as powerful neutral organic …
DFT calculations. These divalent Si (II) compounds can act as powerful neutral organic …
Strategic design and utilization of molecular flexibility for straddling the application of organic superbases: a DFT Study
The density functional theory (DFT) calculations were performed for a series of new
molecular frameworks that have potential to work as organic superbases. In the present …
molecular frameworks that have potential to work as organic superbases. In the present …
Exploiting propane-1, 3-diimines as building blocks for superbases: a DFT study
The DFT calculations are employed to construct propane-1, 3-diimine as an essential
building block to design organic superbases in the gas and acetonitrile phases. This …
building block to design organic superbases in the gas and acetonitrile phases. This …
Is the Isodesmic Reaction Approach a Better Model for Accurate Calculation of pKa of Organic Superbases? A Computational Study
The acid-base dissociation constant (pK a) can be related to the solubility and binding of
drugs. However, measuring accurate pK a values is a challenging task. In this study, we …
drugs. However, measuring accurate pK a values is a challenging task. In this study, we …
Diastereoisomeric proton-bound complexes of 1,5-diaza-cis-decalin in the gas phase
J Roithova - Collection of Czechoslovak Chemical …, 2009 - cccc.uochb.cas.cz
Diastereoisomeric proton-bound complexes of 1, 5-diaza-cis-decalin (1) with butan-2-amine
(2) are studied by means of the DFT calculations and mass spectrometry. The calculations …
(2) are studied by means of the DFT calculations and mass spectrometry. The calculations …
Neues aus der Chemie superbasischer Protonenschwämme auf Basis von Guanidin-, Iminophosphoran-und Sulfoximin-Pinzettenliganden für Protonen
NC Abacilar - 2009 - archiv.ub.uni-marburg.de
Protonenschwämme sind neutrale organische Basen mit chelatisierender Protonen-
Akzeptorfunktion. Das klassische Beispiel hierfür ist 1, 8-Bis-(dimethylamino) naphthalin …
Akzeptorfunktion. Das klassische Beispiel hierfür ist 1, 8-Bis-(dimethylamino) naphthalin …