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- W1519013669 abstract "From calculations of the planar vibrations of a series of chlorobenzenes with a Urey-Bradley force field, we find that frequency shifts in certain vibration fundamentals of the benzene ring are simply related to changes imposed on the normal mode by the substituent chlorine atoms. Two vibrations are discussed which demonstrate this type of influence by the substituent group. The first vibration considered is the E1u mode which occurs at 1479 cm−1 in benzene. This mode has commonly been called a “skeletal mode”, or ring stretch but these descriptions are misleading since this mode is, in fact, more aptly described as a “CH deformation” coupled with a ring stretching motion. As the amount of substitution increases the vibration becomes less “CH deformation” and more “ring stretch”. The frequencies of the two components of the degenerate mode are often affected in different ways depending on the relative position of the substituent; this sometimes leads to a crossing of similar vibrations in different molecules. A simple relation is given employing only three parameters, determined from experiment, which allows a frequency estimate of both components of the degenerate vibration throughout the chlorobenzene series. Similarly the E2g ring mode which occurs at 607 cm−1 in benzene also has a strong dependence on the relative position of the substituents because of forced coupling with the asymmetric and symmetric CCl stretch. Under these conditions these modes become strongly infrared active." @default.
- W1519013669 created "2016-06-24" @default.
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- W1519013669 date "1963-03-01" @default.
- W1519013669 modified "2023-10-13" @default.
- W1519013669 title "Group vibrations of substituted benzenes—I" @default.
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- W1519013669 doi "https://doi.org/10.1016/0371-1951(63)80124-1" @default.
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