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• W3204090003 abstract "In this work, our recently proposed molecular tailoring approach (MTA)-based method is employed for the evaluation of individual hydrogen-bond (HB) energies in linear (L) and cyclic (C) hydrogen fluoride clusters, (HF)n (n = 3 to 8). The estimated individual HB energies calculated at the MP2(full)/aug-cc-pVTZ level for the L-(HF)n are between 6.2 to 9.5 kcal/mol and those in the C-(HF)n lie between 7.9 to 11.4 kcal/mol. The zero-point energy corrections and basis set superposition corrections are found to be very small (less than 0.6 and 1.2 kcal/mol, respectively). The cooperativity contribution toward individual HBs is seen to fall between 1.0 to 4.8 kcal/mol and 3.2 to 6.9 kcal/mol for linear and cyclic clusters, respectively. Interestingly, the HB energies in dimers, cleaved from these clusters, lie in a narrow range (4.4 to 5.2 kcal/mol) suggesting that the large HB strength in (HF)n clusters is mainly due to the large cooperativity contribution, especially for n ≥ 5 (50 to 62% of the HBs energy). Furthermore, the HB energies in these clusters show a good qualitative correlation with geometrical parameters (H···F distance and F-H···F angles), stretching frequencies of F-H bonds, and electron density values at the (3, -1) bond critical points." @default.
• W3204090003 created "2021-10-11" @default.
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• W3204090003 date "2021-10-06" @default.
• W3204090003 modified "2023-10-16" @default.
• W3204090003 title "Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)_<i>n</i>, <i>n</i> = 3 to 8, Revealed by the Molecular Tailoring Approach" @default.
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• W3204090003 doi "https://doi.org/10.1021/acs.jpca.1c06478" @default.
• W3204090003 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34612647" @default.
• W3204090003 hasPublicationYear "2021" @default.
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