Dependence of CC stretching wavenumber on polyene length in degraded polyvinyl chloride: a comparative empirical, classical mechanics, and DFT study. | LitMetric
Mathematically describing the length-dependence of vibrational fingerprints of polyenes is challenging, yet crucial in understanding and predicting polyene-associated molecular properties of industrially-important and vital substances. To this end, we develop an analytical relationship between the wavenumbers ν∼ of the Raman-active CC stretching mode in polyene sequences (CHCH)n and the polyene length (n) using classical mechanics laws. Noteworthy, this relationship is derived from Newton's equations instead of regression approximations and validated against experimental data for degraded polyvinyl chloride (PVC), t-butyl end-capped all-trans polyenes, β-carotenes, and carotenoids. Furthermore, given this fundamental tool, we carefully re-examined or validated the up-to-now applied empirical tools; we find that: (i) A phenomenological exponential regression function ν~=1461+151.2×exp-0.07808n proves fairly suitable for describing polyenes with lengths below 24 in degraded PVC. (ii) The derived analytical relationship agrees more closely with a long-established reciprocal-length regression function ν~=1459+720/n+1 for describing carotenoids. Moreover, extensive DFT calculation results on all-trans polyenes H(CHCH)H (n = 3-30) and polyenes end-capped with terminal vinyl chloride oligomers agree with experiment for shorter polyenes and are similar, showing that complicated calculations of ν∼ for infinite degraded PVC chains reduce to the calculations on finite polyene sequences. Noteworthy, unlike other polyene length-determination tools, the proposed analytical polyene length-determination based on intrinsic physical properties could well prove to be an even more versatile tool, as it comes with the added potential for determining or correcting the elasticity constants of carbon bonds in polyene chains.
Background: Salt stress is one of the major environmental factors affecting plant growth and productivity. BRI1-EMS suppressor 1/brassinazole-resistant 1 ((BES1/BZR1) plays an important role in responding to abiotic stress in plants. Although the impacts of BES1/BZR1 on plant growth and resistance have been documented, the potential mechanisms are not fully elucidated in Betula platyphylla.
Key Laboratory of Sugarcane Biology and Genetic Breeding, Ministry of Agriculture and Rural Affairs, Fujian Agriculture and Forestry University, Fuzhou 350002, Fujian, China.
, a vine plant of Loganiaceae, has both medicinal and forage values. However, it is susceptible to low temperatures during growth. Exploring low temperature response genes is of great significance for cold resistance breeding of .
Rice seed germination is a crucial phase in rice growth and development, but its molecular mechanism has not been fully elucidated. In this study, we investigated the function of rice pfkB family gene OsPUKI in seed germination. Compared with WT (ZH11), ospuki mutants showed delayed seed germination and shorter shoot length.
In this work, we derive working equations for the linear response pair coupled cluster doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition dipole moments based on a pCCD reference function. We benchmark the LR-pCCD+S model against the linear response coupled-cluster singles and doubles method for modeling electronic spectra (excitation energies and transition dipole moments) of the BH, HO, HCO, and furan molecules.
Microplastics (MPs) and pesticides are two pollutants of concern in agricultural soils. 3,5-dichloroaniline (3,5-DCA), a highly toxic metabolite of dicarboximide fungicides, commonly co-exists with MPs and poses a risk to the environment and food safety. Batch adsorption and soil incubation experiments were employed to investigate the effects of polyethylene (PE) and polylactic acid (PLA) MPs on the environmental behavior of 3,5-DCA in soil.
