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Simultaneous exhibition of positive and negative cooperativity by purely CH⋯O H‐bonded (1,3‐cyclohexanedione) n ( n = 2–6) clusters: A density functional theoretical investigation
Author(s) -
Oram Binod Kumar,
Bandyopadhyay Biman
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26581
Subject(s) - random hexamer , cooperativity , chemistry , hydrogen bond , cooperative binding , crystallography , cluster (spacecraft) , molecule , computational chemistry , binding site , organic chemistry , biochemistry , computer science , programming language
Investigation of cooperative effect exhibited by purely CH⋯O hydrogen bonded (H‐bonded) networks in linear and cyclic clusters of 1,3‐cyclohexanedione (up to hexamer) has been carried out using density functional theoretical calculations. Linear clusters were found to show anti‐cooperative behavior, while the cyclic clusters showed positive cooperativity. In all the studied clusters, the carbonyl groups were found to form bifurcated H‐bonds with two or three CH groups. The extent of cooperativity has been found to show monotonic behavior for both linear and cyclic clusters, both in terms of H‐bond strength and binding energies. Natural bond orbital analysis and atoms in molecule calculations were found to corroborate the obtained results.