2003
DOI: 10.1016/s0166-1280(03)00413-5
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Surprisingly regular structure–property relationships between C–O bond distances and methoxy group torsional potentials: An ab initio and density functional study

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Cited by 17 publications
(6 citation statements)
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“…Compare these theoretically calculated geometric parameters with experimental data from a crystallographic analysis [ 79 ], knowing that the relative deviation Δ for a geometric parameter X is expressed as a percentage by the relation: …”
Section: Resultsmentioning
confidence: 99%
“…Compare these theoretically calculated geometric parameters with experimental data from a crystallographic analysis [ 79 ], knowing that the relative deviation Δ for a geometric parameter X is expressed as a percentage by the relation: …”
Section: Resultsmentioning
confidence: 99%
“…1). Most research thus far has been limited to first and second row elements in the periodic table [4,8,9, and only a few studies considered molecules with other atom types, such as Br [76,101], Ge [70], As [70], Se [115] and Te [125] (see Figure 1). A less biased assessment of the performance of DFT for torsional profiles should cover larger domains of compound space, including molecules with third-row atoms.…”
Section: Introductionmentioning
confidence: 99%
“…An overview of the existing literature indicates a severe lack of chemical diversity in systems studied so far (Figure ). Most research thus far has been limited to first and second row elements in the periodic table ,,, …”
Section: Introductionmentioning
confidence: 99%
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“…There is only limited information related to the compounds containing methoxy groups. This relates to the methoxy group rotation in anisole [4], relationships between the C-O bond length and the methoxy group rotational potentials [5] and ab initio calculations for anisole [6]. There are several other communications connected with the methoxy groups but in rather very complicated molecular structures.…”
Section: Introductionmentioning
confidence: 99%