Journal ArticleDOI
Which NICS aromaticity index for planar pi rings is best
Hossein Fallah-Bagher-Shaidaei,Chaitanya S Wannere,Clemence Corminboeuf,Ralph Puchta,Paul von Ragué Schleyer +4 more
TLDR
Five increasingly sophisticated aromaticity indexes, based on nucleus-independent chemical shifts (NICS), were evaluated against a uniform set of aromatic stabilization energies (ASE) for 75 mono- and polyheterocyclic five-membered rings to find the most fundamentally grounded index, NICS(0)pizz.About:
This article is published in Organic Letters.The article was published on 2006-02-02. It has received 892 citations till now. The article focuses on the topics: Möbius aromaticity.read more
Citations
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Magnetic criteria of aromaticity
TL;DR: This review describes the current state of magnetic criteria of aromaticity as well as describing the progress and development of the methods to their current state and presenting some examples of representative work.
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Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
Tian Lu,Sergio Manzetti +1 more
TL;DR: In this article, the electronic properties of the benzo[a]pyrene diol epoxide enantiomers, along with a detailed analysis of the energy landscape, geometry, and electronic configuration of the epoxide ring, were analyzed.
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13C NMR Spectroscopy of “Arduengo-type” Carbenes and Their Derivatives
TL;DR: Density functional theory and molecular orbital theory have been employed for the study of these intriguing species and significant efforts have been made to better understand the unique properties associated with the free nucleophilic carbenes using a wide range of experimental techniques.
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On the performance of some aromaticity indices: a critical assessment using a test set.
TL;DR: A series of fifteen aromaticity tests that can be used to analyze the advantages and drawbacks of a group of aromaticity descriptors are introduced and it is concluded that indices based on the study of electron delocalization in aromatic species are the most accurate among those examined.
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Excited state aromaticity and antiaromaticity: opportunities for photophysical and photochemical rationalizations.
TL;DR: Excited State Aromaticity and Antiaromaticity : Opportunities for Photophysical and Photochemical Rationalizations opens up new opportunities for photophysical and photochemical rationalizations.
References
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Journal ArticleDOI
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
Paul von Ragué Schleyer,Christoph Maerker,Alk Dransfeld,Haijun Jiao,Nicolaas J. R. van Eikema Hommes +4 more
TL;DR: The use of absolute magnetic shieldings, computed at ring centers with available quantum mechanics programs, are proposed as a new aromaticity/antiaromaticity criterion to establish NICS as an effective aromaticity criterion.
Journal ArticleDOI
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion.
Zhongfang Chen,Chaitanya S. Wannere,Clémence Corminboeuf,Ralph Puchta,Paul von Ragué Schleyer +4 more
TL;DR: A comprehensive review is presented on nucleus-independent chem.
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Théorie quantique des courants interatomiques dans les combinaisons aromatiques
TL;DR: In this paper, a theory about diamagnetique anomale, observee dans les combinaisons aromatiques, is described. But it is not clear how to apply this theory to combinatories saturees, meme cycliques, or entre des arrangements moleculaires satures.
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A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions
János Pipek,Paul G. Mezey +1 more
TL;DR: In this article, a new intrinsic localization algorithm based on a recently developed mathematical measure of localization is proposed, which is adaptable for both ab initio and semi-empirical methods, even in those cases where the exact form of the atomic basis functions is not defined.