A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors
Abstract
:1. Introduction
2. Materials and Methods
2.1. Collection and Preparation of Experimental Dataset
2.2. Descriptors Set Generation
2.3. Model Development and Validation
3. Results and Discussion
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available from the authors. |
Variable Number | Equations | RMSEtr | r2m_ave | R2ext | RMSEext | CCCcv | |||
---|---|---|---|---|---|---|---|---|---|
1 | Log(Ri) = −0.1124 Mi + 0.205 | 0.676 | 0.675 | 0.665 | 0.012 | 0.559 | 0.684 | 0.010 | 0.802 |
2 | Log(Ri) = −0.080 Mi – 0.049 GATS1p + 0.222 | 0.847 | 0.845 | 0.840 | 0.008 | 0.752 | 0.867 | 0.009 | 0.913 |
3 | Log(Ri) = –0.046 GATS1p – 0.029 VR2_G – 0.064 R2s +0.228 | 0.883 | 0.881 | 0.876 | 0.007 | 0.847 | 0.921 | 0.008 | 0.934 |
4 | Log(Ri) = −0.068 Mi + 0.031 SpMAD_A – 0.048 GATS1p + 0.040 WiA_RG + 0.191 | 0.904 | 0.902 | 0.897 | 0.007 | 0.842 | 0.880 | 0.008 | 0.946 |
5 | Log(Ri) = –0.017 SpMAD_D/DT – 0.039 GATS1p – 0.019 VR2_G + 0.009 G2m – 0.075 H0i + 0.238 | 0.907 | 0.903 | 0.899 | 0.006 | 0.886 | 0.823 | 0.009 | 0.938 |
Name of Descriptor | Coefficient | Std. Coeff. | Co. Int. 95% | Description | Type of Descriptor |
---|---|---|---|---|---|
Intercept | 0.191 | ------ | 0.009 | ------ | ------ |
Mi | −0.068 | −0.491 | 0.009 | mean first ionization potential (scaled on Carbon atom) | Constitutional indices |
GATS1p | −0.048 | −0.443 | 0.006 | Geary autocorrelation of lag 1 weighted by polarizability | 2D autocorrelations |
WiA_RG | 0.040 | 0.266 | 0.009 | average Wiener-like index from reciprocal squared geometrical matrix | 3D matrix-based descriptors |
SpMAD_A | 0.031 | 0.281 | 0.009 | spectral mean absolute deviation from adjacency matrix | 2D matrix-based descriptors |
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Erickson, M.E.; Ngongang, M.; Rasulev, B. A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors. Molecules 2020, 25, 3772. https://doi.org/10.3390/molecules25173772
Erickson ME, Ngongang M, Rasulev B. A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors. Molecules. 2020; 25(17):3772. https://doi.org/10.3390/molecules25173772
Chicago/Turabian StyleErickson, Meade E., Marvellous Ngongang, and Bakhtiyor Rasulev. 2020. "A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors" Molecules 25, no. 17: 3772. https://doi.org/10.3390/molecules25173772