Bonding, aromaticity, and structure of trigonal dianion metal clusters

Journal of Computational Chemistry
Santanab GiriPratim Kumar Chattaraj

Abstract

Various isomers of the trigonal dianion metal clusters, X(3)(2-), X = Be, Mg, Ca, and their mono- and disodium complexes are optimized at the B3LYP/6-311+G(d) level. Different conceptual density functional theory based reactivity descriptors as well as the induced magnetic field values are calculated to understand the stability and aromaticity of these systems. Possibility of bond stretch isomerism is explored. Genetic algorithm results lend additional insights into the structures of these isomers.

References

Nov 25, 2000·Angewandte Chemie·B Twamley, P P Power
Feb 7, 2001·Science·X L LiL S Wang
Sep 6, 2001·Journal of the American Chemical Society·A E KuznetsovL S Wang
Apr 26, 2003·Science·Aleksey E KuznetsovLai-Sheng Wang
May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Nov 13, 2003·Journal of the American Chemical Society·Zhongfang ChenPaul von Ragué Schleyer
Mar 18, 2004·Journal of the American Chemical Society·Jose M Mercero, Jesus M Ugalde
Sep 8, 2004·Chemistry : a European Journal·Gabriel MerinoGotthard Seifert
Sep 16, 2004·The Journal of Chemical Physics·Anastassia N AlexandrovaLai-Sheng Wang
Oct 13, 2005·Chemical Reviews·Alexander I Boldyrev, Lai-Sheng Wang
Oct 13, 2006·The Journal of Physical Chemistry. B·Sairam S MallajosyulaSwapan K Pati
Nov 17, 2006·Journal of Computational Chemistry·Thomas HeineGabriel Merino
May 8, 2007·The Journal of Physical Chemistry. a·Pratim Kumar Chattaraj, Debesh Ranjan Roy
Nov 7, 2007·Journal of the American Chemical Society·Rafael IslasGabriel Merino
Jan 31, 2008·The Journal of Physical Chemistry. a·Debesh Ranjan Roy, Pratim Kumar Chattaraj
Mar 6, 2008·The Journal of Physical Chemistry. a·Daniel S LambrechtThomas Sommerfeld
Apr 4, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Tibor HöltzlMinh Tho Nguyen
Aug 2, 2008·The Journal of Physical Chemistry. a·Dmitry Yu Zubarev, Alexander I Boldyrev
Aug 8, 2008·Angewandte Chemie·Roald HoffmannHenry F Schaefer
May 2, 2009·Journal of Computational Chemistry·J Oscar C Jiménez-HallaMiquel Solà
Jun 11, 2009·Journal of the American Chemical Society·William TiznadoGabriel Merino
Sep 11, 2003·The Journal of Physical Chemistry. a·Eduardo ChamorroPatricio Fuentealba
May 1, 2007·Journal of Chemical Theory and Computation·Rafael IslasGabriel Merino
Jul 3, 1996·Journal of the American Chemical Society·Paul von Ragué SchleyerNicolaas J R van Eikema Hommes

❮ Previous
Next ❯

Citations

Apr 28, 2021·The Journal of Physical Chemistry. a·Jeremy U DavisThomas Sommerfeld

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.