ISSN:
1573-1111
Keywords:
Force constant calculations
;
n-alkanes
;
mono-halo and di-halo alkanes
;
urea inclusion compounds
;
LAM-1 modes
;
accordion vibrational modes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Force constants were determined for the C8, C10, C12 and C14 series ofn-alkanes C n H2n + 2 using an approximate SVFF calculation and observed LAM = 1 wave numbers. In this calculation the hydrogen atoms were neglected and only the carbon backbone chain and terminal atoms were considered; this was valid since only low-frequency vibrations were under consideration. Using force constant transfer, the wavenumbers of the LAM = 1 accordion modes for the analogous α-Cn H2n + 1 X and α,ω-Cn H2nX2 species, where X = C1, Br or I were calculated. For α-chloroalkanes and α,ω-dichloroalkanes, them = 1 accordion modes are calculated to be in the 220–130 cm−1 and 200–120 cm−1 regions, respectively. For the bromo- and iodo-analogues them = 1 accordion modes are calculated to be in the 200–100 cm−1, 150–90 cm−1 and in the 170–100, 135–80 cm−1 regions, respectively.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01061039
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