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Updated: Jun 20, 2026
10:51
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Unveiling the n → π* interactions in main-group carbonyl complexes.
Gautam Deo1, Mrityunjay K Tiwari1
1Department of Chemistry, University of Delhi, Delhi-110007, India. mtiwari@chemistry.du.ac.in.
Dalton Transactions (Cambridge, England : 2003)
|June 19, 2026
Summary
This study reveals novel n → π* interactions in main-group carbonyl systems, specifically involving beryllium and boron complexes. These findings expand the understanding of noncovalent interactions in chemistry.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Chemical Physics
Background:
- n → π* interactions are crucial in various chemical systems.
- These interactions are understudied in main-group carbonyl compounds.
Purpose of the Study:
- To investigate n → π* interactions in beryllium tricarbonyl (Be(CO)3) and borylene dicarbonyl (BH(CO)2) complexes.
- To explore interactions with oxygen-based Lewis bases and their sulfur (S) and selenium (Se) analogs.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Quantum Theory of Atoms in Molecules (QTAIM) analysis.
- Noncovalent Interaction (NCI) index.
- Natural Bond Orbital (NBO) analysis.
Main Results:
- Identified n → π* interactions between Lewis bases and the carbonyl groups of Be(CO)3 and BH(CO)2.
- Confirmed interactions occur between the carbonyls, not the central Be or B atoms.
- NBO analysis showed electron delocalization characteristic of n → π* interactions.
Conclusions:
- These interactions exhibit characteristics of nucleophilic electron donation.
- The study expands the known scope of n → π* interactions to main-group carbonyl systems.
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