Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach
- Authors
- Lee, Areum; Kim, Daejin; Kim, Kyung-Hyun; Choi, Seung-Hoon; Choi, Kihang; Jung, Dong Hyun
- Issue Date
- 1월-2012
- Publisher
- SPRINGER
- Keywords
- Conjugated organic compound; Dielectric constant; Orientational correlation; Prediction model; QSPR
- Citation
- JOURNAL OF MOLECULAR MODELING, v.18, no.1, pp.251 - 256
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF MOLECULAR MODELING
- Volume
- 18
- Number
- 1
- Start Page
- 251
- End Page
- 256
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/109221
- DOI
- 10.1007/s00894-011-1067-7
- ISSN
- 1610-2940
- Abstract
- The characteristic aspects of dielectric constants of pi-conjugated compounds are elucidated by a quantitative structure property relationship (QSPR) study. To develop a QSPR model, among 141 collected pi-conjugated compounds, a subset of 116 compounds was used as the training set for the model building and the rest was used as the test set for the model validation. Statistical regression models using 396 molecular descriptors were generated based on the genetic function approximation algorithm. The predicted dielectric constants obtained by the best model are highly correlated with the experimental values (squared correlation coefficient R (2) of 0.93 and 0.97 for the training and test sets, respectively), while a previous prediction model for general organic molecules (Sild S, Karelson M (2002) J Chem Inf Comput Sci 42:360-367) is not valid for our collected pi-conjugated organic compounds. It has been known that the dielectric constants of organic materials are largely influenced by orientational correlations of the constituent molecules. In general, hydrogen bonding is one of the most important intermolecular interactions affecting orientational correlation. In the case of pi-conjugated compounds, however, pi-pi interaction could be another comparable interaction with the hydrogen bonding.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Science > Department of Chemistry > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.