Equivalent and Complement of the ω-Bonding Model and Charge-Shift Bonding Model: A Natural Bond Orbital/Natural Resonance Theory/Atoms in Molecules Investigation via Cu/Ag/Au Bonding in BMX (B = H2O, H2S, NH3, and PH3; M = Cu, Ag, and Au; and X = F, Cl, Br, and I)

Junjie Song; Lei Fu; Hong Li; Yue Su; Qiong Wang; Guiqiu Zhang; Jin Wang

doi:10.1021/acs.jpclett.3c01217

Equivalent and Complement of the ω-Bonding Model and Charge-Shift Bonding Model: A Natural Bond Orbital/Natural Resonance Theory/Atoms in Molecules Investigation via Cu/Ag/Au Bonding in BMX (B = H₂O, H₂S, NH₃, and PH₃; M = Cu, Ag, and Au; and X = F, Cl, Br, and I)

J Phys Chem Lett. 2023 Jun 15;14(23):5226-5233. doi: 10.1021/acs.jpclett.3c01217. Epub 2023 Jun 1.

Authors

Junjie Song^{1

2}, Lei Fu³, Hong Li⁴, Yue Su¹, Qiong Wang¹, Guiqiu Zhang¹, Jin Wang¹

Affiliations

¹ Key Laboratory of Molecular and Nano Probes, Ministry of Education, College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, Shandong 250014, People's Republic of China.
² Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Department of Chemistry, Tsinghua University, Beijing 100084, People's Republic of China.
³ Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
⁴ College of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, Shandong 250355, People's Republic of China.

PMID: 37261929
DOI: 10.1021/acs.jpclett.3c01217

Abstract

Chemical bonding is the language of logic for chemists. Two new resonance bonding models, ω-bonding and charge-shift (CS) bonding, are gaining popularity among chemists. This study investigated the Cu/Ag/Au bonding in BMX (B = H₂O, H₂S, NH₃, and PH₃; M = Cu, Ag, and Au; and X = F, Cl, Br, and I) complexes using natural bond orbital (NBO) analysis, natural resonance theory (NRT), and atoms in molecules (AIM) method. The main aim is to reveal the relation between ω-bonding model and CS bonding model via Cu/Ag/Au bonding. Our studies demonstrate that the Cu/Ag/Au bonds exhibit the characteristics of both ω-bonding and CS bonding. Further studies found that ω-bonding and CS bonding models are equivalent and complement each other in understanding the studied Cu/Ag/Au bonding. Another interesting finding is the implication of the omega symbol in the ω-bonding model. These findings could help to promote the communication and CS bonding understanding of many more similar ω-bonded complexes.