A molecular orbital study of protonation. Geometry and basis set dependence of computed proton affinities

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Gas phase basicities and relative proton affinities of compounds between water and ammonia from pulsed ion cyclotron resonance thermal equilibriums measurements

1977 • 208 citations

Origin of alkyl substituent effect in the proton affinity of amines, alcohols, and ethers

1976 • 118 citations

Theoretical studies of basicity. Proton affinities, lithium(1+) ion affinities, and hydrogen-bond affinities of some simple bases

1977 • 115 citations

Solvation and hydrogen bonding of pyridinium ions

1977 • 79 citations

Molecular orbital theory of the electronic structure of molecules. 30. Structure and energy of the phenyl cation

1976 • 70 citations

The site of protonation in aniline

1977 • 65 citations

Gas-phase basicities of substituted anilines. Inferences about the role of solvent in dictating site of protonation

1977 • 57 citations

On the π-Donating Abilities of Sulfur and Oxygen. A Comparative Quantum Chemical Investigation of the Static and Dynamic Properties and Gas Phase Acidities of and

1975 • 52 citations

Correlation of STO-3G calculated substituent effects on the proton affinity of benzene with .sigma.+ parameters

1976 • 38 citations

A molecular orbital study of protonation. 2. Pyridine and the diazines

1977 • 33 citations

Substituent effects on proton affinities of simple molecules

1974 • 28 citations

A molecular orbital study of protonation substituted carbonyl compounds

1976 • 26 citations

Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital study

1975 • 24 citations

Calculation of polar substituent parameters by ab initio molecular orbital methods. Proton affinities of substituted primary amines

1976 • 22 citations