Feb 9, 2017

Massive dihydrogen uptake by anionic carbon chains

Physical Chemistry Chemical Physics : PCCP
Therese Davis Della, Cherumuttathu H Suresh


Acetylene and polyyne carbon chains show a negligible ability to bind even a single dihydrogen molecule. M06L/6-311++G(d,p) DFT and CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ calculations corroborate that these carbon chains in the first deprotonated anionic and second deprotonated dianionic forms display massive dihydrogen uptake capabilities (45.3 to 62.8 wt%). The coordinatively saturated complexes of these anions and dianions with chain lengths of up to six carbons hold 20-32 H2 molecules. The interaction energy (Eint) values of the saturated state of the monoanions (44.5-50.0 kcal mol-1) and dianions (79.8-87.4 kcal mol-1) indicate substantial energetic stabilization per H2 molecule adsorbed. The binding of H2 to the carbon chain is established by the observation of bond critical points in the electron density analysis. The noncovalently bonded interconnections of the adsorbed H2 molecules indicated by H2H2 bond critical points, provide additional stability to the complex keeping the system a fully noncovalently allied entity. Further, molecular electrostatic potential analysis (MESP) is conducted to study the delocalization of the extra electron(s) over the entire complex.

  • References41
  • Citations3


  • References41
  • Citations3


Mentioned in this Paper

Complex (molecular entity)
Electron Density
Dental Bonding
Electron Microscopy
Binding (Molecular Function)

Trending Feeds


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.

Synthetic Genetic Array Analysis

Synthetic genetic arrays allow the systematic examination of genetic interactions. Here is the latest research focusing on synthetic genetic arrays and their analyses.

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.

Head And Neck Squamous Cell Carcinoma

Squamous cell carcinomas account for >90% of all tumors in the head and neck region. Head and neck squamous cell carcinoma incidence has increased dramatically recently with little improvement in patient outcomes. Here is the latest research on this aggressive malignancy.

Signaling in Adult Neurogenesis

Neural stem cells play a critical role in the production of neuronal cells in neurogenesis is of great importance. Of interest is the role signalling mechanisms in adult neurogenesis. Discover the latest research on signalling in adult neurogenesis.

Psychiatric Chronotherapy

Psychiatric Chronotherapy considers the circadian rhythm as a major factor for optimizing therapeutic efficacy of psychiatric interventions. Discover the latest research on Psychiatric Chronotherapy here.

Epigenetic Memory

Epigenetic memory refers to the heritable genetic changes that are not explained by the DNA sequence. Find the latest research on epigenetic memory here.

Bone Marrow Neoplasms

Bone Marrow Neoplasms are cancers that occur in the bone marrow. Discover the latest research on Bone Marrow Neoplasms here.

Related Papers

Physical Chemistry Chemical Physics : PCCP
Therese Davis Della, Cherumuttathu H Suresh
Physical Chemistry Chemical Physics : PCCP
Karunakaran Remya, Cherumuttathu H Suresh
© 2020 Meta ULC. All rights reserved