Absolute potassium cation affinities (PCAs) in the gas phase
The potassium cation affinities (PCAs) of 136 ligands (20 classes) in the gas phase were
established by hybrid density functional theory calculations (B3‐LYP with the 6‐311+ G (3df …
established by hybrid density functional theory calculations (B3‐LYP with the 6‐311+ G (3df …
A Quantitative Basis for a Scale of Na+ Affinities of Organic and Small Biological Molecules in the Gas Phase
S Hoyau, K Norrman, TB McMahon… - Journal of the …, 1999 - ACS Publications
High-pressure mass spectrometric experiments and ab initio calculations have been carried
out in order to establish a series of accurate gas-phase sodium ion affinities of organic …
out in order to establish a series of accurate gas-phase sodium ion affinities of organic …
Cesium cation affinities and basicities
This review focuses on the quantitative data related to cesium cation interaction with neutral
or negatively charged ligands. The techniques used for measuring the cesium cation affinity …
or negatively charged ligands. The techniques used for measuring the cesium cation affinity …
Proton and potassium affinities of aliphatic and N-methylated aliphatic α-amino acids: Effect of alkyl chain length on relative stabilities of K+ bound zwitterionic …
Y Tsang, CCL Wong, CHS Wong, JMK Cheng… - International Journal of …, 2012 - Elsevier
The relative and absolute K+ affinities of a full series of aliphatic amino acids (Gly, Ala, Val,
Leu, Ile and α-amino-isobutyric acid (α-AiB)) and N-methylated aliphatic amino acids (N-Me …
Leu, Ile and α-amino-isobutyric acid (α-AiB)) and N-methylated aliphatic amino acids (N-Me …
An experimental and ab initio study of the nature of the binding in gas‐phase complexes of sodium ions
TB McMahon, G Ohanessian - Chemistry–A European Journal, 2000 - Wiley Online Library
Fourier transform ion cyclotron resonance (FT‐ICR) ligand exchange equilibrium
experiments have been used to establish a relative scale of sodium binding free energies of …
experiments have been used to establish a relative scale of sodium binding free energies of …
Alkali metal ion binding to amino acids versus their methyl esters: Affinity trends and structural changes in the gas phase
JM Talley, BA Cerda, G Ohanessian… - … –A European Journal, 2002 - Wiley Online Library
The relative alkali metal ion (M+) affinities (binding energies) between seventeen different
amino acids (AA) and the corresponding methyl esters (AAOMe) were determined in the gas …
amino acids (AA) and the corresponding methyl esters (AAOMe) were determined in the gas …
An improved theoretical sodium cation affinity scale?
S Petrie - The Journal of Physical Chemistry A, 2001 - ACS Publications
We have used two novel “model chemistry” composite computational techniques, CPd-
G2thaw and c-SLW3, to determine a sodium cation affinity (SCA) scale comprising 38 small …
G2thaw and c-SLW3, to determine a sodium cation affinity (SCA) scale comprising 38 small …
Influence of substituents on cation–π interactions: 5. Absolute binding energies of alkali metal cation–anisole complexes determined by threshold collision-induced …
R Amunugama, MT Rodgers - International Journal of Mass Spectrometry, 2003 - Elsevier
Threshold collision-induced dissociation (CID) techniques are employed to determine the
bond dissociation energies of cation–π complexes of anisole and the alkali metal cations …
bond dissociation energies of cation–π complexes of anisole and the alkali metal cations …
Ab initio molecular orbital study of cation− π binding between the alkali-metal cations and benzene
JB Nicholas, BP Hay, DA Dixon - The Journal of Physical …, 1999 - ACS Publications
We present optimized geometries and binding energies for alkali-metal cation complexes
with benzene. Results are obtained for Li+ through Cs+ at the RHF/6-311G* and MP2/6 …
with benzene. Results are obtained for Li+ through Cs+ at the RHF/6-311G* and MP2/6 …
CBS-Q and DFT calculations of lithium and sodium cations affinities and basicities of 60 organic molecules
Y Valadbeigi - Computational and Theoretical Chemistry, 2016 - Elsevier
Proton, lithium and sodium cations affinities and gas phase basicities toward them were
calculated for 60 organic compounds including alcohols, ethers, aldehydes, ketones and …
calculated for 60 organic compounds including alcohols, ethers, aldehydes, ketones and …