Water Lone Pairs : 無料・フリー素材/写真
Water Lone Pairs / ChiralJon
| ライセンス | クリエイティブ・コモンズ 表示 2.1 |
|---|---|
| 説明 | NBO lone pairs of electrons (NBO 4 E = -8.08 eV, occupancy = 1.997; NBO 5 E = -17.69 eV, occupancy = 1.994) for the water molecule (gas phase or isolated molecule). NBO 4 is 99.9% p orbital composition; for NBO 5: s > p. Firefly 8.2.0 DFT B3LYP 6-311G(d,p) geometry optimized structure (C2v point group, no imaginary frequencies) and NBO 5.9 NBO output. Total energy = -76.4483 a.u. Due to oxygen being the more electronegative atom, electron density is attracted towards it (δ-) and therefore hydrogen is electron-deficient (δ+). A natural population analysis reveals natural charges: H, 0.44; H, 0.44; O, -0.88 (NBO 5.9 output), with oxygen having two lone pairs (an alternative view is shown in another album image).NBO 4 has similar surfaces to water's HOMO, which forms a new covalent bond with a suitable electrophile in a chemical reaction. When water (a non-ideal gas) condenses to a liquid, up to four intermolecular hydrogen bonds can occur. |
| 撮影日 | 2019-03-28 22:30:56 |
| 撮影者 | ChiralJon |
| タグ | |
| 撮影地 |