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 …
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 …
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 …
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
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 …
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 …
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
Chemists have been fascinated for a long time with electron delocalization in covalently
linked molecules, and especially with the prototypical phenomenon of aromaticity. Even …
linked molecules, and especially with the prototypical phenomenon of aromaticity. Even …
The concept of protobranching and its many paradigm shifting implications for energy evaluations
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 …
isomers, n‐butane and n‐pentane (by 2 and 5 kcal mol− 1, respectively). Electron …
Are N,N-Dihydrodiazatetracene Derivatives Antiaromatic?
The synthesis and X-ray characterization of two new dialkynylated diazatetracenes and the
corresponding N, N-dihydrodiazatetracenes are reported. The dialkynylated heteroacenes …
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 …
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 …
(PBH) up to and including C222H42 have been optimized at the B3LYP/6-31G (d) level of …