Warning: Undefined array key "mm" in /www/wwwroot/www.ai-bt.com/si.php on line 10 Deprecated: trim(): Passing null to parameter #1 ($string) of type string is deprecated in /www/wwwroot/www.ai-bt.com/si.php on line 10 Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index.

Literature DB >> 16774209

Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index.

Patrick Bultinck¹, Michel Rafat, Robert Ponec, Bart Van Gheluwe, Ramon Carbó-Dorca, Paul Popelier.

Abstract

Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI index is made.

Entities: Chemical Gene

Year: 2006 PMID： 16774209 DOI： 10.1021/jp0609176

Source DB: PubMed Journal: J Phys Chem A ISSN： 1089-5639 Impact factor: 2.781

Keyword Cloud
Cited

8 in total

1. A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives.

Authors: François Zielinski; Vincent Tognetti; Laurent Joubert
Journal: J Mol Model Date: 2013-07-28 Impact factor: 1.810

2. Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT).

Authors: Alejandro Morales-Bayuelo
Journal: J Mol Model Date: 2016-06-21 Impact factor: 1.810

3. Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

Authors: Hasan Karabıyık; Resul Sevinçek; Hande Petek; Muhittin Aygün
Journal: J Mol Model Date: 2010-09-05 Impact factor: 1.810

4. Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities.

Authors: Resul Sevinçek; Hande Karabıyık; Hasan Karabıyık
Journal: J Mol Model Date: 2013-10-25 Impact factor: 1.810

5. Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground-State and Excited-State Aromaticity Rules.

Authors: Ouissam El Bakouri; Joshua R Smith; Henrik Ottosson
Journal: J Am Chem Soc Date: 2020-03-13 Impact factor: 15.419

Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index.

1. A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives.

2. Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT).

3. Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

4. Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities.

5. Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground-State and Excited-State Aromaticity Rules.

6. Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis.

7. A benchmark study of aromaticity indexes for benzene, pyridine and the diazines - I. Ground state aromaticity.

8. On the regioselectivity of the Diels-Alder cycloaddition to C₆₀ in high spin states.