• Publications
  • Influence
Relation between the substituent effect and aromaticity.
The changes of pi-electron delocalization of the benzene fragment were estimated by use of aromatic stabilization energies (ASE) based on different homodesmotic reaction schemes, geometry-based HOMA model, magnetism-based NICS, NICS(1)zz, and an electronic delocalized index, PDI, derived from the AIM theory. Expand
Structural diversities of charge transfer organic complexes. Focus on benzenoid hydrocarbons and 7,7,8,8-tetracyanoquinodimethane
We have obtained three-component systems: the complexes comprising of two different benzenoid hydrocarbons together with one molecule of 7,7,8,8-tetracyanoquinodimethane (TCNQ). The X-rayExpand
Ab initio study of tautomerism and of basicity center preference in histamine, from gas phase to solution—comparison with experimental data (gas phase, solution, solid state)
Tautomeric and basicity center preferences for isolated neutral and monoprotonated histamine were studied by means of ab initio calculations (HF, MP2 and DFT). The polarizable continuum model (PCM)Expand
First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate. Addendum.
The complementary metal-oxide semiconductor (CMOS) detector can certainly be classified as a promising alternative in advanced X-ray diffraction studies. Expand
Structural, energetic and spectroscopic studies of new luminescent complexes based on 2‐(2′‐hydroxyphenyl)imidazo[1,2‐a]pyridines and 1,2‐phenylenediboronic acid
Three new blue-luminescent complexes of selected imidazo[1,2-a]pyridine derivatives and 1,2-phenyl­ene­diboronic acid have been synthesized and structurally characterized using single-crystal X-rayExpand
Quadrannulene: a nonclassical fullerene fragment.
The preparation and characterization of a stable [4]circulene is reported and the trivial name quadrannulene (Latin: quadra, square; annula, ring) for the parent is suggested, abbreviated TMS4-TBQ, which Hopf and co-workers recently summarized two synthetic strategies to the quadrANNulene core. Expand
Consequences of proton transfer in guanidine
Consequences of proton-transfer reactions in guanidine in the solid state, solution and gas phase are discussed. Y-delocalization, resonance and symmetry strongly influence the basicity of guanidineExpand
Facts and artifacts about aromatic stability estimation
Abstract The stability of a set of 105 five-membered π-electron systems (involving aromatic, non-aromatic and anti-aromatic species) was evaluated using six isodesmic reactions of which two belong toExpand