Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Cluster increments for macropolyhedral boranes.

Farooq Ahmad Kiani1, Matthias Hofmann

  • 1Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany.

Dalton Transactions (Cambridge, England : 2003)
|November 23, 2006
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

[The innovative FRANCIS method-A case report : Combination of abdominoplasty and sublay repair with preservation of the umbilicus in postpartum rectus diastasis and umbilical hernia].

Chirurgie (Heidelberg, Germany)·2026
Same author

The Balance of Beauty: Pooled Analysis of Adverse Events With a Cohesive Polydensified Matrix-Hyaluronic Acid Filler in Nasolabial Fold Treatments.

Aesthetic surgery journal. Open forum·2025
Same author

Screening of psoriatic arthritis by dermatologists - a German nationwide survey.

Journal der Deutschen Dermatologischen Gesellschaft = Journal of the German Society of Dermatology : JDDG·2024
Same author

Long-term Safety and Effectiveness of Hyaluronic Acid Fillers Correcting Nasolabial Folds in Chinese Patients.

Plastic and reconstructive surgery. Global open·2023
Same author

Management der Psoriasisarthritis durch Dermatologen - eine deutschlandweite Umfrage: Management of psoriatic arthritis by dermatologists - a German nationwide survey.

Journal der Deutschen Dermatologischen Gesellschaft = Journal of the German Society of Dermatology : JDDG·2023
Same author

Norwegian hourly residential electricity demand data with consumer characteristics during the European energy crisis.

Data in brief·2023
Same journal

Cation-templated synthesis of a Fe<sub>4</sub>Co<sub>20</sub> cyanometallate cluster.

Dalton transactions (Cambridge, England : 2003)·2026
Same journal

High-field multinuclear MAS NMR and synchrotron XANES reveal the influence of strontium salt chemistry on geopolymer nanostructure.

Dalton transactions (Cambridge, England : 2003)·2026
Same journal

Carbonyl insertion into metal-boron based clusters: pathway to a rhodathiacarborane.

Dalton transactions (Cambridge, England : 2003)·2026
Same journal

Simulation of displacement damage in CsPbBr<sub>3</sub> induced by neutron irradiation based on the Monte Carlo method.

Dalton transactions (Cambridge, England : 2003)·2026
Same journal

Photocatalysis-tribocatalysis synergy in oxygen vacancy-rich Zn<sub>2</sub>SnO<sub>4</sub>: mechanism and enhanced all-day performance.

Dalton transactions (Cambridge, England : 2003)·2026
Same journal

Two-dimensional Co/Ni coordination polymers: structure-activity relationship and bifunctional performance for electrocatalysis and energy storage.

Dalton transactions (Cambridge, England : 2003)·2026
See all related articles

This study introduces cluster increments to predict the stability of macropolyhedral boranes. Even-numbered nido-cluster fragments enhance thermodynamic stability, aiding in the design of novel borane structures.

Area of Science:

  • Computational chemistry
  • Inorganic chemistry
  • Materials science

Background:

  • Macropolyhedral boranes are complex inorganic compounds with potential applications.
  • Predicting the thermodynamic stability of these structures is crucial for their synthesis and application.
  • Current methods for stability prediction can be computationally intensive.

Purpose of the Study:

  • To develop a computationally efficient method for predicting the relative stabilities of macropolyhedral boranes.
  • To identify key structural features that contribute to the thermodynamic stability of these compounds.
  • To provide a tool for the rational design of novel, stable macropolyhedral borane structures.

Main Methods:

  • Density Functional Theory (DFT) computations were used to determine relative stabilities.

Related Experiment Videos

  • A novel 'cluster increment' approach was developed based on DFT data.
  • A summation procedure was devised to predict the most stable macropolyhedral borane combinations.

    • Main Results:

    • Cluster increments accurately reproduce DFT-computed relative stabilities of macropolyhedral boranes within +/-6 kcal mol(-1).
    • The summation procedure effectively identifies the optimal cluster fragment pairings for maximum thermodynamic stability.
    • A significant difference in cluster increments between even and odd numbered nido-cluster fragments was observed.

    Conclusions:

    • The cluster increment method offers a reliable and efficient approach for predicting macropolyhedral borane stability.
    • Even-numbered nido-cluster fragments are key to achieving high thermodynamic stability in macropolyhedral boranes.
    • This work facilitates the targeted synthesis and design of advanced borane materials.