Carboxylato Bridged Cyclic SBUs as Robust Features in a Series of Cu(II) Coordination Polymers and Halogen···Halogen Interactions in Crystal Packing

• Main Authors: Sanobar Naaz (11894900), Bhaswati Debnath (11894903), Sakhiul Islam (6751955), Samim Khan (4767567), Faruk Ahmed (3069822), Basudeb Dutta (3955133), Atish Dipankar Jana (536407), Mohammad Hedayetullah Mir (2422363)
• Format: Other Non-Article Part of Journal/Newspaper
• Language: unknown
• Published: 2022
• Subjects: Biophysics; Biochemistry; Medicine; Cell Biology; Molecular Biology; Physiology; Computational Biology; Environmental Sciences not elsewhere classified; Astronomical and Space Sciences not elsewhere classified; Chemical Sciences not elsewhere classified; Physical Sciences not elsewhere classified; ray diffraction technique; 1d tape structure; coordination polymeric structure; 2 </ sub; 4 </ b; 2 </ b; single crystal x; 3 </ sub; ipy )< sub; clpy )< sub; brpy )< sub; 3 </ b; pyridine ring forms; n </; meta </; coordination polymers; ></ sub; >< sub; (< b; study reveals; structurally characterized; robust features; oh }<; isophthalic acid; diffusion method; IPY
• Online Access: https://doi.org/10.1021/acs.cgd.1c01219.s001

Four new pyridine/ meta -substituted halopyridine appended coordination polymers (CPs) {[Cu­(ip) 6 (py) 6 ]·2CH 3 OH} n ( 1 ), [Cu­(ip) 2 (3-Clpy) 2 ] n ( 2 ), [Cu­(ip) 2 (3-Brpy) 2 ] n ( 3 ), and [Cu­(ip) 2 (3-Ipy) 2 ] n ( 4 ) (py = pyridine, 3-Clpy = 3-chloropyridine, 3-Brpy = 3-bromopyridine, 3-Ipy = 3-iodopyridine, and H 2 ip = isophthalic acid) have been synthesized by a diffusion method. The compounds are structurally characterized by the single crystal X-ray diffraction technique, and supramolecular interactions are studied by geometrical and density functional theory calculations. The study reveals that the compounds 1 – 3 form a two-dimensional (2D) coordination polymeric structure with carboxylato bridged dimeric Cu­(II) cyclic secondary building units. However, a cyclic supramolecular synthon involving four halogen (X = Cl, Br) atoms has been observed in 2 and 3 . This cyclic halogen synthon combined with a pyridine ring forms a (π···π)+X···X+(π···π) mega-synthon, which dictates the dimensionality of 2D CPs into a three-dimensional (3D) network. However, compound 4 with a larger I atom does not show such interactions and forms a 1D tape structure.