TY - JOUR
T1 - 996. Molecular polarisability. Internal rotation in n-alkyl bromides and iodides
AU - Le Fèvre, R. J W
AU - Orr, B. J.
PY - 1965
Y1 - 1965
N2 - A theory is presented whereby expectation values for the anisotropic molecular polarisability tensor, and thence of the molar Kerr constant (averaged over allowed configurations), of n-alkyl halide molecules can be calculated. Only staggered configurations of the n-alkyl halide chain are allowed, and tetrahedral bond angles are assumed. Configurations are weighted according to gauche/trans energy differences and excluded volume considerations. The treatment is applied to n-propyl, n-butyl, n-pentyl, and n-hexyl bromides and iodides, satisfactory agreement between theory and experiment being obtained. For n-propyl bromide and iodide, gauche/ trans energy differences (in kcal./mole) are -0.26±0.5 and +1.31±0.5, respectively.
AB - A theory is presented whereby expectation values for the anisotropic molecular polarisability tensor, and thence of the molar Kerr constant (averaged over allowed configurations), of n-alkyl halide molecules can be calculated. Only staggered configurations of the n-alkyl halide chain are allowed, and tetrahedral bond angles are assumed. Configurations are weighted according to gauche/trans energy differences and excluded volume considerations. The treatment is applied to n-propyl, n-butyl, n-pentyl, and n-hexyl bromides and iodides, satisfactory agreement between theory and experiment being obtained. For n-propyl bromide and iodide, gauche/ trans energy differences (in kcal./mole) are -0.26±0.5 and +1.31±0.5, respectively.
UR - http://www.scopus.com/inward/record.url?scp=37049066309&partnerID=8YFLogxK
U2 - 10.1039/JR9650005353
DO - 10.1039/JR9650005353
M3 - Article
AN - SCOPUS:37049066309
SN - 0368-1769
SP - 5353
EP - 5359
JO - Journal of the Chemical Society (Resumed)
JF - Journal of the Chemical Society (Resumed)
ER -