FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2033778897> ?p ?o ?g. }

• W2033778897 endingPage "2536" @default.
• W2033778897 startingPage "2522" @default.
• W2033778897 abstract "Theoretical discussion of the coordination space created in metal-organic frameworks (MOFs), which have recently attracted many chemists, should include not only the roles of MOFs but also the characteristics of adsorbates, requiring estimates of their electronic state (ES) properties, microscopic interactions and thermodynamics of an ensemble of adsorbate molecules in dynamic responding states interacting with MOFs. This article reports, by using a combination of ES and molecular mechanical (MM) methods and Monte Carlo (MC) simulation, a sequence of theoretical chemical determination of crystal structures, adsorption energies and adsorption isobars of O2 molecules in so-called CPL-1 (coordination polymer 1 with pillared layer structure), i.e., a MOF [Cu2(pzdc)2(pyz)]n (pzdc: pyrazine-2,3-dicarboxylate; pyz: pyrazine) as were synthesized recently by Kitagawa's group [R. Kitaura, S. Kitagawa, Y. Kubota, T.C. Kobayashi, K. Kindo, Y. Mita, A. Matsuo, M. Kobayashi, H.-C. Chang, T.C. Ozawa, M. Suzuki, M. Sataka, M. Takata, Science 298 (2002) 2358] and have been well-investigated by the MEM (maximum entropy method)/Rietveld method, using in situ high resolution X-ray powder diffraction data, drawing their attention on van der Waals (vdW) dimers of physisorbed O2 locating in the middle of nanochannels (1-dim O2 dimers ladder structure). The theoretical methods employed include molecular orbital theory, density functional theory (DFT), MM method with calibrated vdW and electrostatic parameters and grand canonical MC (GCMC) simulation. In the DFT method, the pyrazine ring is found tilting in coinciding with O2 adsorption and its binding energy is −10.92 kcal/mol, being in reasonable agreement with the adsorption energy at 0 K, −4.12 kcal/mol, extrapolated linearly from the calculated adsorption isobar curve by GCMC simulations, where the MM O2 potential parameters are calibrated according to recent ab initio ES calculations. Finally, from the MM structural optimization, it is clearly shown that introduction of quadrupole interaction makes inclination angles of O2 molecules dramatically in accord with the experiment results." @default.
• W2033778897 created "2016-06-24" @default.
• W2033778897 creator A5001400457 @default.
• W2033778897 creator A5004653016 @default.
• W2033778897 creator A5064798788 @default.
• W2033778897 date "2007-11-01" @default.
• W2033778897 modified "2023-10-17" @default.
• W2033778897 title "Theoretical characterization of coordination space: Adsorption state and behavior of small molecules in nanochanneled metal-organic frameworks via electronic state theory, molecular mechanical and Monte Carlo simulation" @default.
• W2033778897 cites W1481892983 @default.
• W2033778897 cites W1506802427 @default.
• W2033778897 cites W1534733986 @default.
• W2033778897 cites W1622634772 @default.
• W2033778897 cites W1628423641 @default.
• W2033778897 cites W1963554724 @default.
• W2033778897 cites W1964159647 @default.
• W2033778897 cites W1964249477 @default.
• W2033778897 cites W1964953510 @default.
• W2033778897 cites W1968537076 @default.
• W2033778897 cites W1969049253 @default.
• W2033778897 cites W1971168502 @default.
• W2033778897 cites W1971271635 @default.
• W2033778897 cites W1974454642 @default.
• W2033778897 cites W1975260886 @default.
• W2033778897 cites W1978683707 @default.
• W2033778897 cites W1987421744 @default.
• W2033778897 cites W1992077039 @default.
• W2033778897 cites W1996239973 @default.
• W2033778897 cites W1998349452 @default.
• W2033778897 cites W1999908724 @default.
• W2033778897 cites W1999937609 @default.
• W2033778897 cites W2003686060 @default.
• W2033778897 cites W2005454218 @default.
• W2033778897 cites W2008071367 @default.
• W2033778897 cites W2009052790 @default.
• W2033778897 cites W2013471045 @default.
• W2033778897 cites W2014392857 @default.
• W2033778897 cites W2020979077 @default.
• W2033778897 cites W2021083584 @default.
• W2033778897 cites W2021487825 @default.
• W2033778897 cites W2026907619 @default.
• W2033778897 cites W2027380231 @default.
• W2033778897 cites W2028567323 @default.
• W2033778897 cites W2030455714 @default.
• W2033778897 cites W2030971064 @default.
• W2033778897 cites W2030976617 @default.
• W2033778897 cites W2031705984 @default.
• W2033778897 cites W2039186152 @default.
• W2033778897 cites W2043436586 @default.
• W2033778897 cites W2044940178 @default.
• W2033778897 cites W2044985757 @default.
• W2033778897 cites W2045422561 @default.
• W2033778897 cites W2046001409 @default.
• W2033778897 cites W2049243195 @default.
• W2033778897 cites W2049639205 @default.
• W2033778897 cites W2052637367 @default.
• W2033778897 cites W2055210208 @default.
• W2033778897 cites W2056760934 @default.
• W2033778897 cites W2057532536 @default.
• W2033778897 cites W2059184534 @default.
• W2033778897 cites W2059365849 @default.
• W2033778897 cites W2063716026 @default.
• W2033778897 cites W2065265285 @default.
• W2033778897 cites W2072946111 @default.
• W2033778897 cites W2073015043 @default.
• W2033778897 cites W2074258599 @default.
• W2033778897 cites W2074612441 @default.
• W2033778897 cites W2075510521 @default.
• W2033778897 cites W2075731109 @default.
• W2033778897 cites W2077129537 @default.
• W2033778897 cites W2079040217 @default.
• W2033778897 cites W2079760676 @default.
• W2033778897 cites W2080691392 @default.
• W2033778897 cites W2080922473 @default.
• W2033778897 cites W2080932593 @default.
• W2033778897 cites W2082994244 @default.
• W2033778897 cites W2083583545 @default.
• W2033778897 cites W2087585288 @default.
• W2033778897 cites W2088399726 @default.
• W2033778897 cites W2090532065 @default.
• W2033778897 cites W2092589520 @default.
• W2033778897 cites W2094958793 @default.
• W2033778897 cites W2095537508 @default.
• W2033778897 cites W2098432400 @default.
• W2033778897 cites W2098601627 @default.
• W2033778897 cites W2102210204 @default.
• W2033778897 cites W2106828600 @default.
• W2033778897 cites W2108712263 @default.
• W2033778897 cites W2109315594 @default.
• W2033778897 cites W2109412214 @default.
• W2033778897 cites W2126595837 @default.
• W2033778897 cites W2128349866 @default.
• W2033778897 cites W2132082310 @default.
• W2033778897 cites W2132105633 @default.
• W2033778897 cites W2135978823 @default.
• W2033778897 cites W2136253632 @default.
• W2033778897 cites W2143981217 @default.
• W2033778897 cites W2145697537 @default.
• W2033778897 cites W2158817381 @default.

• next