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Description of covalent bond orders using the charge density topology
Hybrid density functional calculations are employed to explore the relationships between covalent bond order, as defined using the atomic overlap matrix (AOM) formalisms developed by Cioslowski,Expand
Experimental and theoretical study of the charge density in 2‐methyl‐4‐nitroaniline
The in‐crystal molecular dipole moment of the nonlinear optical material 2‐methyl‐4‐nitroaniline has been determined from a charge density analysis of x‐ray diffraction data. The results indicate aExpand
Relationship between Basicity, Strain, and Intramolecular Hydrogen-Bond Energy in Proton Sponges
A precisely additive scheme for describing proton sponge basicity is presented as the sum of the proton affinity of an appropriate reference monoamine, the strain released on protonation, and theExpand
Benzenoid hydrocarbon aromaticity in terms of charge density descriptors
Hartree–Fock/6-31G** calculations on the benzenoid hydrocarbons benzene, naphthalene, phenanthrene, anthracene, pyrene, tetracene, triphenylene, chrysene, perylene, and coronene are used toExpand
Conformations, energies, and intramolecular hydrogen bonds in dicarboxylic acids: Implications for the design of synthetic dicarboxylic acid receptors
The various conformers of the dicarboxylic acids HO2C(CH2)n�CO2H, n = 1–4, were obtained using density functional methods (DFT), both in the gas phase and in the aqueous phase using a polarized continuum model. Expand
Ab initio studies of proton sponges : 1,8-bis(dimethylamino)naphthalene
The structures of 1,8-bis(dimethylamino)naphthalene and its protonated forms have been determined by ab initio geometry optimization. The title compound is found to possess C 2 symmetry in the gasExpand
Relationships between basicity, structure, chemical shift and the charge distribution in resonance-stabilized iminoaminesElectronic supplementary information (ESI) available: energies and N⋯N
Taking formamidine (gas phase proton affinity ≈950 kJ mol−1) and guanidine (gas phase proton affintiy ≈990 kJ mol−1) as the prototype iminoamines with resonance-stabilized cations, similar non-cyclicExpand
Angular group-induced bond alternation II. The magnitude and the nature of the effect and its application to polynuclear benzenoid systems
Abstract By careful selection of ‘angular’ substituents it is possible to induce sizeable deformations of benzene ring structures, which correspond to bond length alternation. Ab initio calculationsExpand
A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone.
An alternative to the usual atom-centred multipole expansion is presented for the analysis of high resolution, low-temperature X-ray scattering data. The molecular electron density is determined in aExpand