Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity
The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …
chemical method has been widely used for the interpretation and prediction of various …
Conceptual density functional theory
P Geerlings, F De Proft, W Langenaeker - Chemical reviews, 2003 - ACS Publications
Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …
to yield information on the behavior of a given reactant under perturbation by another …
Tetrathiafulvalenes, oligoacenenes, and their buckminsterfullerene derivatives: the brick and mortar of organic electronics
M Bendikov, F Wudl, DF Perepichka - Chemical reviews, 2004 - ACS Publications
As follows from their name, the application of electronic materials is based on special
behavior of electrons in such media. For organic (molecular) electronic materials, the …
behavior of electrons in such media. For organic (molecular) electronic materials, the …
Thienoacene‐based organic semiconductors
Thienoacenes consist of fused thiophene rings in a ladder‐type molecular structure and
have been intensively studied as potential organic semiconductors for organic field‐effect …
have been intensively studied as potential organic semiconductors for organic field‐effect …
Electrostatic potential topology for probing molecular structure, bonding and reactivity
Following the pioneering investigations of Bader on the topology of molecular electron
density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) …
density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) …
Facile Synthesis of Highly π-Extended Heteroarenes, Dinaphtho[2,3-b:2',3'-f]chalcogenopheno[3,2-b]chalcogenophenes, and Their Application to Field-Effect …
T Yamamoto, K Takimiya - Journal of the American Chemical …, 2007 - ACS Publications
A facile three-step synthetic procedure for highly π-extended heteroarenes, dinaphtho [2, 3-
b: 2 ', 3 '-f] thieno [3, 2-b] thiophene (DNTT) and dinaphtho [2, 3-b: 2 ', 3 '-f] selenopheno [3, 2 …
b: 2 ', 3 '-f] thieno [3, 2-b] thiophene (DNTT) and dinaphtho [2, 3-b: 2 ', 3 '-f] selenopheno [3, 2 …
Aromaticity from the viewpoint of molecular geometry: application to planar systems
Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …
physicochemical) properties and the structure of chemical species in question are the heart …
[HTML][HTML] Forty years of Clar's aromatic π-sextet rule
M Solà - Frontiers in chemistry, 2013 - frontiersin.org
In 1972 Erich Clar formulated his aromatic pi-sextet rule that allows discussing qualitatively
the aromatic character of benzenoid species. Now, forty years later, Clar's aromatic pi-sextet …
the aromatic character of benzenoid species. Now, forty years later, Clar's aromatic pi-sextet …
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological …
Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …
structure has given rise to a chemical serial story running over several decades. The …
Energetic aspects of cyclic pi-electron delocalization: evaluation of the methods of estimating aromatic stabilization energies
MK Cyrański - Chemical reviews, 2005 - ACS Publications
In quantum mechanics the state of an electron is defined within the frame of probabilistic
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …