FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2060871833> ?p ?o ?g. }

• W2060871833 endingPage "1001" @default.
• W2060871833 startingPage "991" @default.
• W2060871833 abstract "We have carried out extensive calculations for neutral, cationic protonated, anionic deprotonated phenol dimers. The structures and energetics of this system are determined by the delicate competition between H-bonding, H–π interaction and π–π interaction. Thus, the structures, binding energies and frequencies of the dimers are studied by using a variety of functionals of density functional theory (DFT) and Møller–Plesset second order perturbation theory (MP2) with medium and extended basis sets. The binding energies are compared with those of highly reliable coupled cluster theory with single, double, and perturbative triple excitations (CCSD(T)) at the complete basis set (CBS) limit. The neutral phenol dimer is unique in the sense that its experimental rotational constants have been measured. The geometry of the neutral phenol dimer is governed by the hydrogen bond formed by two hydroxyl groups and the H–π interaction between two aromatic rings, while the structure of the protonated/deprotonated phenol dimers is additionally governed by the electrostatic and induction effects due to the short strong hydrogen bond (SSHB) and the charges populated in the aromatic rings in the ionic systems. Our salient finding is the substantial differences in structure between neutral, protonated, and deprotonated phenol dimers. This is because the neutral dimer involves in both Hπ⋯O and Hπ⋯π interactions, the protonated dimer involves in Hπ⋯π interactions, and the deprotonated dimer involves in a strong Hπ⋯O interaction. It is important to compare the reliability of diverse computational approaches employed in quantum chemistry on the basis of the calculational results of this system. MP2 calculations using a small cc-pVDZ basis set give reasonable structures, but those using extended basis sets predict wrong π-stacked structures due to the overestimation of the dispersion energies of the π–π interactions. A few new DFT functionals with the empirical dispersion give reliable results consistent with the CCSD(T)/CBS results. The binding energies of the neutral, cationic protonated, and anionic deprotonated phenol dimers are estimated to be more than 28.5, 118.2, and 118.3 kJ mol−1, respectively. The energy components of the intermolecular interactions for the neutral, protonated and deprotonated dimers are analyzed." @default.
• W2060871833 created "2016-06-24" @default.
• W2060871833 creator A5005123741 @default.
• W2060871833 creator A5007343513 @default.
• W2060871833 creator A5090262080 @default.
• W2060871833 creator A5091615384 @default.
• W2060871833 date "2011-01-01" @default.
• W2060871833 modified "2023-10-05" @default.
• W2060871833 title "Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory" @default.
• W2060871833 cites W1525815772 @default.
• W2060871833 cites W1963740321 @default.
• W2060871833 cites W1969486662 @default.
• W2060871833 cites W1969510290 @default.
• W2060871833 cites W1969885133 @default.
• W2060871833 cites W1971803965 @default.
• W2060871833 cites W1974431580 @default.
• W2060871833 cites W1978383276 @default.
• W2060871833 cites W1980803935 @default.
• W2060871833 cites W1981750741 @default.
• W2060871833 cites W1982185171 @default.
• W2060871833 cites W1982263362 @default.
• W2060871833 cites W1983093599 @default.
• W2060871833 cites W1983656816 @default.
• W2060871833 cites W1988789838 @default.
• W2060871833 cites W1991803574 @default.
• W2060871833 cites W1992166632 @default.
• W2060871833 cites W1992320249 @default.
• W2060871833 cites W1994917514 @default.
• W2060871833 cites W2002782616 @default.
• W2060871833 cites W2004137910 @default.
• W2060871833 cites W2004660376 @default.
• W2060871833 cites W2006159366 @default.
• W2060871833 cites W2006714198 @default.
• W2060871833 cites W2007068681 @default.
• W2060871833 cites W2009688653 @default.
• W2060871833 cites W2012736493 @default.
• W2060871833 cites W2019862821 @default.
• W2060871833 cites W2022237271 @default.
• W2060871833 cites W2025069768 @default.
• W2060871833 cites W2026698968 @default.
• W2060871833 cites W2027270865 @default.
• W2060871833 cites W2030871558 @default.
• W2060871833 cites W2032147538 @default.
• W2060871833 cites W2032719166 @default.
• W2060871833 cites W2037106621 @default.
• W2060871833 cites W2039060698 @default.
• W2060871833 cites W2044591029 @default.
• W2060871833 cites W2048189580 @default.
• W2060871833 cites W2048631643 @default.
• W2060871833 cites W2048891047 @default.
• W2060871833 cites W2049205832 @default.
• W2060871833 cites W2050890227 @default.
• W2060871833 cites W2056049824 @default.
• W2060871833 cites W2057512682 @default.
• W2060871833 cites W2060211606 @default.
• W2060871833 cites W2060732382 @default.
• W2060871833 cites W2062184252 @default.
• W2060871833 cites W2062852634 @default.
• W2060871833 cites W2065786453 @default.
• W2060871833 cites W2067887310 @default.
• W2060871833 cites W2068447247 @default.
• W2060871833 cites W2070818447 @default.
• W2060871833 cites W2071235105 @default.
• W2060871833 cites W2074246207 @default.
• W2060871833 cites W2075763649 @default.
• W2060871833 cites W2075985326 @default.
• W2060871833 cites W2077416151 @default.
• W2060871833 cites W2079460619 @default.
• W2060871833 cites W2079486966 @default.
• W2060871833 cites W2081555175 @default.
• W2060871833 cites W2084642204 @default.
• W2060871833 cites W2084773273 @default.
• W2060871833 cites W2085336624 @default.
• W2060871833 cites W2090252305 @default.
• W2060871833 cites W2091402460 @default.
• W2060871833 cites W2091482647 @default.
• W2060871833 cites W2093188432 @default.
• W2060871833 cites W2093794538 @default.
• W2060871833 cites W2094186244 @default.
• W2060871833 cites W2097844263 @default.
• W2060871833 cites W2106227890 @default.
• W2060871833 cites W2112850441 @default.
• W2060871833 cites W2113968471 @default.
• W2060871833 cites W2115725773 @default.
• W2060871833 cites W2121802149 @default.
• W2060871833 cites W2121966207 @default.
• W2060871833 cites W2124835719 @default.
• W2060871833 cites W2134756644 @default.
• W2060871833 cites W2136642940 @default.
• W2060871833 cites W2137439986 @default.
• W2060871833 cites W2138313553 @default.
• W2060871833 cites W2139488497 @default.
• W2060871833 cites W2139842482 @default.
• W2060871833 cites W2140886907 @default.
• W2060871833 cites W2150697053 @default.
• W2060871833 cites W2156886820 @default.
• W2060871833 cites W2156903701 @default.
• W2060871833 cites W2165357256 @default.

• next