FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079017116> ?p ?o ?g. }

• W2079017116 endingPage "193" @default.
• W2079017116 startingPage "177" @default.
• W2079017116 abstract "A gradient-corrected DFT and MP2 study of phenol–ammonia neutral and cationic dimers were carried out. Various combinations of exchange and correlation functionals were employed within the DFT approach: B3LYP, MPW1PW91, PBE1PBE, and the modified B3LYP(M) [J. Mol. Struct. 416 (1997) 1]. The BSSE-corrected PES of the neutral dimer was also explored at B3LYP, B3LYP(M) and MP2/6-31++G(2d,p) levels. A single minimum was located on the neutral complex PES corresponding to the hydrogen-bonded non-proton-transferred form, while the only minimum on cationic complex PES corresponds to a phenoxyl-ammonium proton-transferred form, regardless on the level of theory. Dissociation energies corrected for BSSE and including the relaxation energy terms are reported for both complexes. The calculated vertical IE values at all DFT levels of theory are in excellent agreement with the experimental data. While the anharmonic vibrational analysis based on all 1D DFT vibrational potentials overestimate the ν(OH) mode frequency shift upon complexation, the value obtained from the 1D MP2 potential for the BSSE-corrected MP2/6-31++G(2d,p) PES is in excellent agreement with the experimental data (457 vs. 469cm−1). Various contributions to the overall anharmonic ν(OH) frequency shifts are considered, as well as the BSSE influence which was found to be very small. As revealed by the CFP 1D ν(OH) DFT and MP2 vibrational potentials, the electrostatic interaction alone can not account neither for the substantial red shift of this mode upon hydrogen bonding, and especially for the substantial intensity enhancement." @default.
• W2079017116 created "2016-06-24" @default.
• W2079017116 creator A5019786142 @default.
• W2079017116 date "2002-12-01" @default.
• W2079017116 modified "2023-09-25" @default.
• W2079017116 title "A gradient-corrected density functional and MP2 study of phenol–ammonia and phenol–ammonia(+) hydrogen-bonded complexes" @default.
• W2079017116 cites W1527306523 @default.
• W2079017116 cites W1618943395 @default.
• W2079017116 cites W1967415805 @default.
• W2079017116 cites W1967906513 @default.
• W2079017116 cites W1971166036 @default.
• W2079017116 cites W1978812202 @default.
• W2079017116 cites W1979857606 @default.
• W2079017116 cites W1980241425 @default.
• W2079017116 cites W1981273382 @default.
• W2079017116 cites W1981368803 @default.
• W2079017116 cites W1984599229 @default.
• W2079017116 cites W1985465446 @default.
• W2079017116 cites W1988326242 @default.
• W2079017116 cites W1992127563 @default.
• W2079017116 cites W1993383767 @default.
• W2079017116 cites W1993825393 @default.
• W2079017116 cites W1997010821 @default.
• W2079017116 cites W2006249337 @default.
• W2079017116 cites W2011254772 @default.
• W2079017116 cites W2012915414 @default.
• W2079017116 cites W2018141780 @default.
• W2079017116 cites W2020809257 @default.
• W2079017116 cites W2023271753 @default.
• W2079017116 cites W2030910371 @default.
• W2079017116 cites W2032061991 @default.
• W2079017116 cites W2035922707 @default.
• W2079017116 cites W2036293363 @default.
• W2079017116 cites W2038248831 @default.
• W2079017116 cites W2038767330 @default.
• W2079017116 cites W2047787659 @default.
• W2079017116 cites W2049540990 @default.
• W2079017116 cites W2049630963 @default.
• W2079017116 cites W2050511987 @default.
• W2079017116 cites W2053394963 @default.
• W2079017116 cites W2054704030 @default.
• W2079017116 cites W2055116190 @default.
• W2079017116 cites W2055714796 @default.
• W2079017116 cites W2057003291 @default.
• W2079017116 cites W2057220750 @default.
• W2079017116 cites W2058771399 @default.
• W2079017116 cites W2068447247 @default.
• W2079017116 cites W2073687211 @default.
• W2079017116 cites W2076231220 @default.
• W2079017116 cites W2080384718 @default.
• W2079017116 cites W2082917109 @default.
• W2079017116 cites W2085966856 @default.
• W2079017116 cites W2086957099 @default.
• W2079017116 cites W2087894776 @default.
• W2079017116 cites W2089483524 @default.
• W2079017116 cites W2089956669 @default.
• W2079017116 cites W2090360531 @default.
• W2079017116 cites W2092561987 @default.
• W2079017116 cites W2094709603 @default.
• W2079017116 cites W2095149858 @default.
• W2079017116 cites W2100133943 @default.
• W2079017116 cites W2107029002 @default.
• W2079017116 cites W2111636521 @default.
• W2079017116 cites W2117894566 @default.
• W2079017116 cites W2133524519 @default.
• W2079017116 cites W2137056475 @default.
• W2079017116 cites W2148941593 @default.
• W2079017116 cites W2151334055 @default.
• W2079017116 cites W2161030462 @default.
• W2079017116 cites W2950947659 @default.
• W2079017116 doi "https://doi.org/10.1016/s0301-0104(02)00715-2" @default.
• W2079017116 hasPublicationYear "2002" @default.
• W2079017116 type Work @default.
• W2079017116 sameAs 2079017116 @default.
• W2079017116 citedByCount "40" @default.
• W2079017116 countsByYear W20790171162012 @default.
• W2079017116 countsByYear W20790171162013 @default.
• W2079017116 countsByYear W20790171162014 @default.
• W2079017116 countsByYear W20790171162015 @default.
• W2079017116 countsByYear W20790171162016 @default.
• W2079017116 countsByYear W20790171162017 @default.
• W2079017116 countsByYear W20790171162020 @default.
• W2079017116 countsByYear W20790171162022 @default.
• W2079017116 crossrefType "journal-article" @default.
• W2079017116 hasAuthorship W2079017116A5019786142 @default.
• W2079017116 hasConcept C112887158 @default.
• W2079017116 hasConcept C121332964 @default.
• W2079017116 hasConcept C147597530 @default.
• W2079017116 hasConcept C147724859 @default.
• W2079017116 hasConcept C147789679 @default.
• W2079017116 hasConcept C152365726 @default.
• W2079017116 hasConcept C178790620 @default.
• W2079017116 hasConcept C185592680 @default.
• W2079017116 hasConcept C2776712067 @default.
• W2079017116 hasConcept C2779546866 @default.
• W2079017116 hasConcept C32909587 @default.
• W2079017116 hasConcept C54516573 @default.
• W2079017116 hasConcept C62520636 @default.

• next