Title : In situ IR spectroscopy and ab initio calculations to study polymer swelling by supercritical CO(2).

Pub. Date : 2009 Jan 29

PMID : 19123845






3 Functional Relationships(s)
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1 The calculated stabilization energies of the MTMS-CO(2), PME-CO(2), and 3-Hex-CO(2) dimers indicate that CO(2) interacts specifically with the three moieties through a Lewis acid-Lewis base type of interaction with the energies displaying the following order: E(MTMS-CO(2)) = -3.59 > E(PME-CO(2)) = -3.43 > E(3-Hex-CO(2)) = -2.5 kcal/mol. co(2)) cystatin B Homo sapiens
2 The calculated stabilization energies of the MTMS-CO(2), PME-CO(2), and 3-Hex-CO(2) dimers indicate that CO(2) interacts specifically with the three moieties through a Lewis acid-Lewis base type of interaction with the energies displaying the following order: E(MTMS-CO(2)) = -3.59 > E(PME-CO(2)) = -3.43 > E(3-Hex-CO(2)) = -2.5 kcal/mol. co(2)) cystatin B Homo sapiens
3 The calculated stabilization energies of the MTMS-CO(2), PME-CO(2), and 3-Hex-CO(2) dimers indicate that CO(2) interacts specifically with the three moieties through a Lewis acid-Lewis base type of interaction with the energies displaying the following order: E(MTMS-CO(2)) = -3.59 > E(PME-CO(2)) = -3.43 > E(3-Hex-CO(2)) = -2.5 kcal/mol. co(2)) cystatin B Homo sapiens