Molecular structures of 2-methoxyphenol and 1,2-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculations

• Published in: Journal of molecular structure Vol. 933; no. 1; pp. 132 - 141
• Main Authors: Dorofeeva, Olga V., Shishkov, Igor F., Karasev, Nikolai M., Vilkov, Lev V., Oberhammer, Heinz
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 17.09.2009
• Subjects: 1,2-Dimethoxybenzene; 2-Methoxyphenol; Conformation; Gas-phase electron diffraction; Molecular structure; Quantum chemical calculations; Gas-phase electron diffraction; 1,2-Dimethoxybenzene; Molecular structure; Quantum chemical calculations; 2-Methoxyphenol; Conformation

The molecular structure and conformational properties of 2-methoxyphenol (2-MP) and 1,2-dimethoxybenzene (1,2-DMB) have been studied by gas-phase electron diffraction (GED) and quantum chemical calculations (B3LYP and MP2 methods with 6-31G(d,p) and cc-pVTZ basis sets). Of the three stable conformer...