Pubfacts - Scientific Publication Data
  • Categories
  • |
  • Journals
  • |
  • Authors
  • Login
  • Categories
  • Journals

Search Our Scientific Publications & Authors

Publications
  • Publications
  • Authors
find publications by category +
Translate page:

The molecular structure of hexamethyldigermane determined by gas-phase electron diffraction with theoretical calculations for (CH3)3M-M(CH3)3 where M = C, Si, and Ge.

Authors:
Kirsten Aarset Elizabeth M Page David A Rice

J Phys Chem A 2010 Jul;114(26):7187-90

Oslo University College, Faculty of Engineering, PO Box 4, St. Olavs Plass N-0130 Oslo, Norway.

Gas-phase electron diffraction (GED) data together with results from ab initio molecular orbital calculations (HF and MP2/6-311+G(d,p)) have been used to determine the structure of hexamethyldigermane ((CH(3))(3)Ge-Ge(CH(3))(3)). The equilibrium symmetry is D(3d), but the molecule has a very low-frequency, large-amplitude, torsional mode (phiCGeGeC) that lowers the thermal average symmetry. The effect of this large-amplitude mode on the interatomic distances was described by a dynamic model which consisted of a set of pseudoconformers spaced at even intervals. The amount of each pseudoconformer was obtained from the ab initio calculations (HF/6-311+G(d,p)). The results for the principal distances (r(a)) and angles (angle(h1)) obtained from the combined GED/ab initio (with estimated 1sigma uncertainties) are r(Ge-Ge) = 2.417(2) A, r(Ge-C) = 1.956(1) A, r(C-H) = 1.097(5) A, angleGeGeC = 110.5(2) degrees, and angleGeCH = 108.8(6) degrees. Theoretical calculations were performed for the related molecules ((CH(3))(3)Si-Si(CH(3))(3) and (CH(3))(3)C-C(CH(3))(3)).

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp1026042DOI Listing
July 2010

Publication Analysis

Top Keywords

theoretical calculations
8
structure hexamethyldigermane
8
gas-phase electron
8
electron diffraction
8
ch33si-sich33 ch33c-cch33
4
hf/6-311+gdp principal
4
calculations hf/6-311+gdp
4
initio calculations
4
pseudoconformer initio
4
amount pseudoconformer
4
intervals amount
4
spaced intervals
4
pseudoconformers spaced
4
set pseudoconformers
4
consisted set
4
dynamic model
4
model consisted
4
distances angles
4
molecular structure
4
distances described
4

Keyword Occurance

Similar Publications

Highly efficient Cd(Ⅱ) removal using 3D N-doped carbon derived from MOFs: Performance and mechanisms.

Authors:
Conglei Xu Hao Wang Yaxin Shang Beibei Li Danning Yu Yifei Wang

J Hazard Mater 2022 May 13;436:129149. Epub 2022 May 13.

National Engineering Laboratory for Advanced Municipal Wastewater Treatment and Reuse Technology, Engineering Research Center of Beijing, Beijing University of Technology, Beijing 100124, PR China. Electronic address:

Cadmium (Cd) removal is imperative to ensure the safety of aquatic-ecosystem, yet its effective removal technology has remained elusive by far. To address this concern, three-dimensional N-doped carbon (NC) polyhedrons affording ample porosity is fabricated based upon the thermal carbonization and KOH activation of zeolitic imidazolate framework-8 (ZIF-8) precursor. Thus-derived activated NC (a-NC) adsorbent not only overcomes the inherent instability of ZIF-8 but also harvests a maximum Cd(Ⅱ) adsorption capacity of 370. Read More

View Article and Full-Text PDF
May 2022
Similar Publications

Enhancing the performance of BN nanosheets as promising anode material for Li-ion batteries with carbon-doping.

Authors:
Neha Tyagi Neeraj K Jaiswal

J Mol Graph Model 2022 May 12;115:108213. Epub 2022 May 12.

2-D Materials Research Laboratory, Discipline of Physics, PDPM-Indian Institute of Information Technology, Design & Manufacturing Jabalpur, MP-482005, India. Electronic address:

Li-ion batteries (LIB) are an integral part of portable electronic gadgets. Enhancing the performance of LIB is an active area of research. Here, we investigated the lithiation properties of pure and C-doped BN (BCN) nanosheets using density functional theory. Read More

View Article and Full-Text PDF
May 2022
Similar Publications

Machine learning based urinary pH sensing using polyaniline deposited paper device and integration of smart web app interface: Theory to application.

Authors:
Souvik Biswas Arijit Pal Pratip Chakraborty Koel Chaudhury Soumen Das

Biosens Bioelectron 2022 Apr 29;211:114332. Epub 2022 Apr 29.

School of Medical Science and Technology, Indian Institute of Technology, Kharagpur, WB, 721302, India. Electronic address:

The present study employs density functional theory-based first principle calculation to investigate the electron transport properties of polyaniline following exposure to acidic and alkaline pH. In-situ deposited polyaniline-based paper device maintains emeraldine salt form while it is exposed to acidic pH and converts to emeraldine base when it is subjected to alkaline pH solutions. These structural changes at acidic and alkaline pH are validated experimentally by Raman spectra. Read More

View Article and Full-Text PDF
April 2022
Similar Publications

Enhanced photoelectrochemical performance of ZnO/NiFe-layered double hydroxide for water splitting: Experimental and photo-assisted density functional theory calculations.

Authors:
Jie Yu Zhisong Liu Feng Yu Wentao Bao Banghua Peng Gang Wang Lili Zhang Yisheng Xu Fu Wang

J Colloid Interface Sci 2022 May 5;623:285-293. Epub 2022 May 5.

Med-X Research Institute, School of Biomedical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China. Electronic address:

Hydrogen production technologies have attracted considerable attention with the increasing demand for renewable energy. Among them, the combined action of water electrolysis and solar energy has emerged. In this study, a hydrangea ZnO/NiFe-layered double hydroxide (LDH) heterojunction was synthesized using the two-step hydrothermal method. Read More

View Article and Full-Text PDF
May 2022
Similar Publications

"Capture-Backdonation-Recapture" Mechanism for Promoting N Reduction by Heteronuclear Metal-Free Double-Atom Catalysts.

Authors:
Yibo Wu Cheng He Wenxue Zhang

J Am Chem Soc 2022 May 20. Epub 2022 May 20.

School of Materials Science and Engineering, Chang'an University, Xi'an 710064, China.

Facing the increasingly serious energy and environmental crisis, the development of heteronuclear metal-free double-atom catalysts is a potential strategy to realize efficient catalytic nitrogen reduction with low energy consumption and no pollution because it could combine the advantages of flexible active sites in double-atom catalysts while also being pollution-free and have high Faraday efficiency in metal-free catalysts simultaneously. However, according to the existing mechanism, the finite orbits of other nonmetallic atoms, except the boron atom, reduce the possibility of metal-free catalysis and hinder the development of heteronuclear metal-free double-atom catalysts. Herein, we propose a new "capture-backdonation-recapture" mechanism, which skillfully uses the electron capture-backdonation-recapture between boron, the substrate, and other nonmetallic elements to solve the above problems. Read More

View Article and Full-Text PDF
May 2022
Similar Publications
}
© 2022 PubFacts.
  • About PubFacts
  • Privacy Policy
  • Sitemap