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The interaction of superoxide ion O2− with up to four water molecules (O2−: (H2O) n , n = 1, 2 , 4) has been investigated using ab initio molecular orbital theory. The binding energy of O2−: H2O ...
hydrogen bonding with water molecule or in intramolecular H -bonding with other OH groups present in xylose ring. The structure, energetics and vibrational spectra of xylofuranose–( H O) where n = 2 to 10 ...
The interaction of a water molecule with a cluster of beryllium atoms (Ben … OH2, n = 1–5) has been examined by ab initio molecular orbital methods. The dependence of interaction energy and structure ...
[Cu4(μ-EGTA) 2 (μ- H (N3)dap) 2 (H2O) 2 ]·7H2O (1), which has been studied via single-crystal X-ray diffraction and various physical methods (thermal stability, spectral and magnetic properties), as well as DFT ...
destabilises the heptacoordinated complexes, and marks the onset of a weakening of the Sr–O H 2 O bonds, as evidenced by analysis via the quantum theory of atoms in molecules (QTAIM) and measurements ...
theory is used because it accurately reproduces the major components of the interaction energy. Ab initio studies of cyclic water clusters ( H 2 O) n , n equals 2 minus 6 and analysis of many-body ...
bonds, and carboxy–acriflavine C—O…π, nitro–acriflavine N —O…π and acriflavine–nitro π–π interactions , or through the water molecule by amino– water N — H …O and water –carboxy O— H …O hydrogen bonds ...
, which turns useful for use in hydrometallurgical applications. The interaction of H O onto small CuS, Cu S, and ZnS clusters was theoretically studied by Density Functional Theory 2 2 computations to get ...
clusters with different number of water molecules , including optimal structure, intermolecular hydrogen bonding, binding energy and theoretical Raman spectra, are particularly investigated in the gas phase ...
of the complexes. Struct Chem (2011) 22:865–871 DOI 10.1007/s11224-011-9773-4 OR IGINAL RESEARCH HNO( H O) ( n 5 1–4) clusters: a theoretical study 2 n • • Mohammad Solimannejad Nassim Nassirinia Saeid Amani Received ...
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