Influence of NO2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in C30B15N15 heterofullerene: a DFT study

Influence of NO2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in... Adsorption of nitrogen dioxide in three different configurations on the exterior surface of C30B15N15 is studied using density functional theory calculations. To this end, we optimized the structures of raw C30B15N15 and nine NO2–C30B15N15 complexes at the B3LYP/6-31G* level of theory and then calculated chemical shielding (CS) tensors at the GIAO-B3LYP/6-311G** level for the optimized structures. The calculated chemical shielding isotropy (CSI), chemical shielding anisotropy (CSA), and orientation of CS tensors (Euler angles) reveal that the adsorption configurations (nitro, trans-nitrite, and cis-nitrite) have different effects on the electronic structure of C30B15N15. Natural atomic charges based on natural population analysis (NPA) were used to justify the changes in CSI values after gas sorption. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Influence of NO2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in C30B15N15 heterofullerene: a DFT study

Loading next page...
 
/lp/springer_journal/influence-of-no2-attachment-on-the-nuclear-magnetic-shielding-tensors-Zov9fm05Zh
Publisher
Springer Journals
Copyright
Copyright © 2012 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-012-0886-1
Publisher site
See Article on Publisher Site

Abstract

Adsorption of nitrogen dioxide in three different configurations on the exterior surface of C30B15N15 is studied using density functional theory calculations. To this end, we optimized the structures of raw C30B15N15 and nine NO2–C30B15N15 complexes at the B3LYP/6-31G* level of theory and then calculated chemical shielding (CS) tensors at the GIAO-B3LYP/6-311G** level for the optimized structures. The calculated chemical shielding isotropy (CSI), chemical shielding anisotropy (CSA), and orientation of CS tensors (Euler angles) reveal that the adsorption configurations (nitro, trans-nitrite, and cis-nitrite) have different effects on the electronic structure of C30B15N15. Natural atomic charges based on natural population analysis (NPA) were used to justify the changes in CSI values after gas sorption.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Nov 10, 2012

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off