Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes

The interplay between the triel bond and the pnicogen bond in BF 3 ···NCXH 2 ···Y (X = P, As, Sb; Y = H 2 O, NH 3 ) complexes was studied theoretically. Both bonds exhibited cooperative effects, with shorter binding distances, larger interaction energies, and greater electron densities found for the...

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Bibliographic Details
Published in:Journal of molecular modeling 2016, Vol.22 (1), p.10-10, Article 10
Main Authors: Liu, Ming-Xiu, Zhuo, Hong-Ying, Li, Qing-Zhong, Li, Wen-Zuo, Cheng, Jian-Bo
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 interplay between the triel bond and the pnicogen bond in BF 3 ···NCXH 2 ···Y (X = P, As, Sb; Y = H 2 O, NH 3 ) complexes was studied theoretically. Both bonds exhibited cooperative effects, with shorter binding distances, larger interaction energies, and greater electron densities found for the ternary complexes than for the corresponding binary ones. The cooperative effects between the triel bond and the pnicogen bond were probed by analyzing molecular electrostatic potentials, charge transfer, and orbital interactions. The results showed that the enhancement of the triel bond can mainly be attributed to the electrostatic interaction, while the strengthening of the pnicogen bond can be ascribed chiefly to the electrostatic and orbital interactions. In addition, the origins of both the triel bond and the pnicogen bond were deduced via energy decomposition.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-015-2882-z