Nucleus-independent chemical shifts (NICS) as an aromaticity criterion

Z Chen, CS Wannere, C Corminboeuf, R Puchta… - Chemical …, 2005 - ACS Publications
Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …

Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization

D Geuenich, K Hess, F Köhler, R Herges - Chemical reviews, 2005 - ACS Publications
The problem of localized versus delocalized bonding is almost as old as chemical structure
theory itself. The theory of localized bonding in organic molecules was introduced by …

Spherical aromaticity: recent work on fullerenes, polyhedral boranes, and related structures

Z Chen, RB King - Chemical Reviews, 2005 - ACS Publications
Aromaticity, 1 one of the most important concepts in chemistry, is confined not only to planar
twodimensional (2D) molecules but also can be extended to diverse structures of other …

Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

C Corminboeuf, T Heine, G Seifert… - Physical Chemistry …, 2004 - pubs.rsc.org
The components of nucleus-independent chemical shift (NICS) tensors for Dnhn-annulenes
are discussed as indexes of the aromatic character of electronic π systems. The component …

Topology in chemistry: designing Möbius molecules

R Herges - Chemical reviews, 2006 - ACS Publications
In 1747, Johann Sebastian Bach wrote a series of canons and fugues on the occasion of his
visit to King Frederick the Great of Prussia in Potsdam. His music of homage, the …

Description of electron delocalization via the analysis of molecular fields

G Merino, A Vela, T Heine - Chemical reviews, 2005 - ACS Publications
Chemists have been fascinated for a long time with electron delocalization in covalently
linked molecules, and especially with the prototypical phenomenon of aromaticity. Even …

The concept of protobranching and its many paradigm shifting implications for energy evaluations

MD Wodrich, CS Wannere, Y Mo… - … A European Journal, 2007 - Wiley Online Library
Branched alkanes like isobutane and neopentane are more stable than their straight chain
isomers, n‐butane and n‐pentane (by 2 and 5 kcal mol− 1, respectively). Electron …

Are N,N-Dihydrodiazatetracene Derivatives Antiaromatic?

S Miao, SM Brombosz, PR Schleyer, JI Wu… - Journal of the …, 2008 - ACS Publications
The synthesis and X-ray characterization of two new dialkynylated diazatetracenes and the
corresponding N, N-dihydrodiazatetracenes are reported. The dialkynylated heteroacenes …

[BOOK][B] Computational organic chemistry

SM Bachrach - 2014 - books.google.com
The Second Edition demonstrates how computational chemistry continues to shed new light
on organic chemistry The Second Edition of author Steven Bachrach's highly acclaimed …

Towards graphite: magnetic properties of large polybenzenoid hydrocarbons

D Moran, F Stahl, HF Bettinger… - Journal of the …, 2003 - ACS Publications
The geometries of four different series of D 6 h-symmetric polybenzenoid hydrocarbons
(PBH) up to and including C222H42 have been optimized at the B3LYP/6-31G (d) level of …