a new development of electronic descriptors for simulation of 13c chemical shifts
نویسندگان
چکیده
the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated chemical shifts for 34 different carbons in the data set shows a standards deviation of 6.05 ppm and regression coefficient of 0.994.
منابع مشابه
A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts
The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...
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عنوان ژورنال:
iranian journal of chemistry and chemical engineering (ijcce)ناشر: iranian institute of research and development in chemical industries (irdci)-acecr
ISSN 1021-9986
دوره 12
شماره 2 1993
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