NDLI: A Structural Approach to the Strength Evaluation of Linear Chalcogen Bonds.

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A Structural Approach to the Strength Evaluation of Linear Chalcogen Bonds.

Content Provider	Europe PMC
Author	Aragoni, Maria Carla Arca, Massimiliano Lippolis, Vito Pintus, Anna Torubaev, Yury Podda, Enrico
Editor	Scheiner, Steve
Copyright Year	2023
Abstract	The experimental structural features of chalcogen bonding (ChB) interactions in over 34,000 linear fragments R-Ch⋯A (Ch = S, Se, Te; R = C, N, O, S, Se, Te; A = N, O, S, Se, Te, F, Cl, Br, I) were analyzed. The bond distances d_R-Ch and the interaction distances d_Ch⋯A were investigated, and the functions δ_R-Ch and δ_Ch⋯A were introduced to compare the structural data of R-Ch⋯A fragments involving different Ch atoms. The functions δ_R-Ch and δ_Ch⋯A were calculated by normalizing the differences between the relevant bond d_R-Ch and ChB interaction d_Ch⋯A distances with respect to the sum of the relevant covalent (r_covR + r_covCh) and the van der Waals (vdW) radii (r_vdWCh + r_vdWA), respectively. A systematic comparison is presented, highlighting the role of the chalcogen involved, the role of the R atoms covalently bonded to the Ch, and the role of the A species playing the role of chalcogen bond acceptor. Based on the results obtained, an innovative approach is proposed for the evaluation and categorization of the ChB strength based on structural data.
Journal	Molecules
Volume Number	28
DOI	10.3390/molecules28073133
PubMed Central reference number	PMC10096081
Issue Number	7
PubMed reference number	37049895
e-ISSN	14203049
Language	English
Publisher	Molecular Diversity Preservation International (MDPI)
Publisher Date	2023-03-31
Access Restriction	Open
Subject Keyword	sulfur selenium tellurium chalcogen bonding structural data crystallographic distances
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Medicine Chemistry Drug Discovery Pharmaceutical Science Analytical Chemistry Molecular Medicine Organic Chemistry

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