Force Field Calculations of Some Halogenated Monosubstituted Derivatives of Selenophene and Tellurophene
作者:
A. Santucci,
S.M. Murgia,
G. Paliani,
R.S. Cataliotti,
期刊:
Spectroscopy Letters
(Taylor Available online 1988)
卷期:
Volume 21,
issue 3
页码: 243-247
ISSN:0038-7010
年代: 1988
DOI:10.1080/00387018808075714
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Force fields have been calculated for 2-Chloro and 2-Bromo derivatives of Selenopnene and Tellurophene. The calculation of the fundamental frequencies was performed starting from a GVTF which was proven satisfactory for the heter-ocyclic parent molecules. In the initial steps we refined only the force constants mostly involving the substituent vibrational modes. In the final step, some force constants involving the ring motions were also released, in order to obtain the best fit. The procedure has been developed with the aim of getting information on the influence of the substituent effects on the heteroaromatic ring force field.
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