2021
DOI: 10.1007/s00214-021-02781-6
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O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections

Abstract: Hydrogen atom transfer is one important reaction in biological system, in industry, and in atmosphere. The reaction is preluded by hydrogen bond dissociation. To gain a comprehensive understanding on the reaction, it is necessary to investigate how the current computational methods model hydrogen bond dissociation. As a starting point, we utilized density functional theory-based calculations to identify the effect of dispersion and long-range corrections on O-H and C-H dissociations in non-phenyl and phenyl gr… Show more

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Cited by 2 publications
(2 citation statements)
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“…The adsorption distance ( L ) (the distance between the O atom of SF drug and nanocages) between drug and BeB 11 N 12 nanocage is smaller than that between others, indicates that BeB 11 N 12 nanocage has greater adsorption capacity for SF drug, which also exactly confirms the result that the adsorption energy of SF@BeB 11 N 12 complex is the largest. However, in order to check on the B3LYP/6-311+G(d,p) method, the long-range functional, CAM-B3LYP/6-311+G(d,p), 48 was also considered to calculate the adsorption of drugs on nanocages. The results show that the adsorption energy values are slightly decreased, and the adsorption distances are also decreased at the CAM-B3LYP/6-311+G(d,p) level, suggesting that the long-range functional is more reliable for evaluating the stability of these studied complexes.…”
Section: Resultsmentioning
confidence: 99%
“…The adsorption distance ( L ) (the distance between the O atom of SF drug and nanocages) between drug and BeB 11 N 12 nanocage is smaller than that between others, indicates that BeB 11 N 12 nanocage has greater adsorption capacity for SF drug, which also exactly confirms the result that the adsorption energy of SF@BeB 11 N 12 complex is the largest. However, in order to check on the B3LYP/6-311+G(d,p) method, the long-range functional, CAM-B3LYP/6-311+G(d,p), 48 was also considered to calculate the adsorption of drugs on nanocages. The results show that the adsorption energy values are slightly decreased, and the adsorption distances are also decreased at the CAM-B3LYP/6-311+G(d,p) level, suggesting that the long-range functional is more reliable for evaluating the stability of these studied complexes.…”
Section: Resultsmentioning
confidence: 99%
“…Developer M06-2X suggested it for thermochemical calculations [51]. We have used the XC for modeling an O─H and C-H bond dissociations previously [52,53]. Other researchers also used the XC to study other chemical reactions [54].…”
Section: Computational Detailsmentioning
confidence: 99%