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• W2024334640 startingPage "16472" @default.
• W2024334640 abstract "Tris(o-phenylenedioxy)cyclotriphosphazene (TPP) became the compound of choice to investigate the structural features of organic zeolites and their potential applications as soft materials. A van der Waals crystal of the TPP analogue (host) with the thiophene side fragment tris(3,4-thiophenedioxy)cyclotriphosphazene (TTP) was designed to investigate the selective adsorption among some common gases (guest): methane (CH4), carbon dioxide (CO2), nitrogen (N2), or hydrogen (H2). The crystal structure of TTP was modeled by applying minimization methods using the COMPASS (condensed-phase optimized molecular potentials for atomic simulation studies) force field. Interaction energies and structural properties of van der Waals complexes of the crystal of TTP and gas molecules were studied using the dispersion corrected density functional theory (DFT-D). The proper functional and basis set were selected after comparing with benchmark data of the coupled-cluster calculations with singles, doubles, and perturbative triple excitations [CCSD(T)] estimated at the complete basis set (CBS) limit. On the basis of our results, the interaction energy between the host and the guest molecules was predicted in the increasing order of host−H2 ≪ host−N2 < host−CH4 < host−CO2, suggesting the designed TTP is a good candidate as an organic zeolite for potential fuel storage, hydrogen purification, carbon dioxide removal from the air, as well as safety care in a coal mine." @default.
• W2024334640 created "2016-06-24" @default.
• W2024334640 creator A5026544444 @default.
• W2024334640 creator A5037482206 @default.
• W2024334640 creator A5053537780 @default.
• W2024334640 creator A5061950139 @default.
• W2024334640 date "2009-12-07" @default.
• W2024334640 modified "2023-10-02" @default.
• W2024334640 title "Design of an Organic Zeolite toward the Selective Adsorption of Small Molecules at the Dispersion Corrected Density Functional Theory Level" @default.
• W2024334640 cites W1541401547 @default.
• W2024334640 cites W1563033401 @default.
• W2024334640 cites W1966689737 @default.
• W2024334640 cites W1971803965 @default.
• W2024334640 cites W1974570397 @default.
• W2024334640 cites W1974667766 @default.
• W2024334640 cites W1985583109 @default.
• W2024334640 cites W1989648013 @default.
• W2024334640 cites W1989896216 @default.
• W2024334640 cites W1990886938 @default.
• W2024334640 cites W1992642692 @default.
• W2024334640 cites W1993307966 @default.
• W2024334640 cites W1993684788 @default.
• W2024334640 cites W1995057507 @default.
• W2024334640 cites W2003193361 @default.
• W2024334640 cites W2007359483 @default.
• W2024334640 cites W2009840755 @default.
• W2024334640 cites W2014686266 @default.
• W2024334640 cites W2017020386 @default.
• W2024334640 cites W2023271753 @default.
• W2024334640 cites W2024955711 @default.
• W2024334640 cites W2029874822 @default.
• W2024334640 cites W2030687437 @default.
• W2024334640 cites W2031558918 @default.
• W2024334640 cites W2032719166 @default.
• W2024334640 cites W2036668937 @default.
• W2024334640 cites W2038657913 @default.
• W2024334640 cites W2042120485 @default.
• W2024334640 cites W2044591029 @default.
• W2024334640 cites W2044940178 @default.
• W2024334640 cites W2048021205 @default.
• W2024334640 cites W2048198928 @default.
• W2024334640 cites W2051094745 @default.
• W2024334640 cites W2051606290 @default.
• W2024334640 cites W2053661408 @default.
• W2024334640 cites W2054912933 @default.
• W2024334640 cites W2055244042 @default.
• W2024334640 cites W2057793961 @default.
• W2024334640 cites W2057976104 @default.
• W2024334640 cites W2058321462 @default.
• W2024334640 cites W2061023111 @default.
• W2024334640 cites W2063263869 @default.
• W2024334640 cites W2063795972 @default.
• W2024334640 cites W2064142965 @default.
• W2024334640 cites W2065501296 @default.
• W2024334640 cites W2066546105 @default.
• W2024334640 cites W2066911454 @default.
• W2024334640 cites W2075218794 @default.
• W2024334640 cites W2077138048 @default.
• W2024334640 cites W2077416151 @default.
• W2024334640 cites W2079810870 @default.
• W2024334640 cites W2080709819 @default.
• W2024334640 cites W2081939952 @default.
• W2024334640 cites W2082041430 @default.
• W2024334640 cites W2082974223 @default.
• W2024334640 cites W2083102293 @default.
• W2024334640 cites W2083783497 @default.
• W2024334640 cites W2085336624 @default.
• W2024334640 cites W2086957099 @default.
• W2024334640 cites W2089309539 @default.
• W2024334640 cites W2094603848 @default.
• W2024334640 cites W2108854068 @default.
• W2024334640 cites W2119625859 @default.
• W2024334640 cites W2124835719 @default.
• W2024334640 cites W2131781277 @default.
• W2024334640 cites W2132012759 @default.
• W2024334640 cites W2139041740 @default.
• W2024334640 cites W2140886907 @default.
• W2024334640 cites W2148941593 @default.
• W2024334640 cites W2150598353 @default.
• W2024334640 cites W2152055847 @default.
• W2024334640 cites W2160425716 @default.
• W2024334640 cites W2166117776 @default.
• W2024334640 cites W2166746889 @default.
• W2024334640 cites W2171445884 @default.
• W2024334640 cites W2320352643 @default.
• W2024334640 cites W2335051141 @default.
• W2024334640 cites W2951297241 @default.
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• W2024334640 doi "https://doi.org/10.1021/jp905471d" @default.
• W2024334640 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19968318" @default.
• W2024334640 hasPublicationYear "2009" @default.
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