A computational study of hydrogen bonds in intermolecular systems of high complexity: arachno-pentaborane(11)···Y with Y = O2 and N2

The interactions of arachno -B 5 H 11 with N 2 and O 2 were theoretically studied. In the B 5 H 11 ···N 2 and B 5 H 11 ···O 2 complexes, the terminal hydrogens of B 5 H 11 work as electron donors whereas the bridge ones as electron acceptors. The optimized structures and the corresponding harmonic v...

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Bibliographic Details
Published in:Journal of molecular modeling 2014-09, Vol.20 (9), Article 2403
Main Authors: Zabardasti, Abedin, Goudarziafshar, Hamid, Salehnassaj, Maryam, Oliveira, Boaz G.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Molecular Medicine
Original Paper
Theoretical and Computational Chemistry
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Summary:The interactions of arachno -B 5 H 11 with N 2 and O 2 were theoretically studied. In the B 5 H 11 ···N 2 and B 5 H 11 ···O 2 complexes, the terminal hydrogens of B 5 H 11 work as electron donors whereas the bridge ones as electron acceptors. The optimized structures and the corresponding harmonic vibration spectra were investigated through the MP2/aug-cc-pVDZ level of theory. In order to characterize the hydrogen bonds, the topological calculations inherent to the QTAIM protocol and MEP analysis were carried out. The NBO analyses were useful in the interpretation of the red-shifts and blue-shifts on the stretch frequencies of the proton donors, of course in agreement with the Bent rule for the chemical bonding as well as by the conceptions of hyperconjugation or hybridization.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-014-2403-5