Yang, Y., Weaver, M.N. and Merz, K.M. (2009) Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes. The Journal of Physical Chemistry A, 113, 9843-9851.
https://doi.org/10.1021/jp807643p

has been cited by the following article:

• TITLE: Dyeing Thermodynamics and Supramolecular Structure of Lac Red on Protein Fibers

  AUTHORS: Kewen Fu, Jian Li, Dongkai Qin, Luwei Shi, Xiangyu Ni, Kaikai Zhao, Dequan Xu, Ailin Yuan, Chunling Zheng

  KEYWORDS: Natural Dye, Lac Red, Wool, Silk, Dyeing Thermodynamics, DFT Calculation, Wavefunction

  JOURNAL NAME: Journal of Textile Science and Technology, Vol.8 No.2, May 26, 2022

  ABSTRACT: The dyeing temperature of natural dye lac red on two kinds of natural protein fibers was studied, and the interaction between dyestuff and fiber was discussed through thermodynamic study and density functional theory (DFT) calculation. The optimum temperature for lac red dyed silk was 60˚C and wool showed a better response at 90˚C. The thermodynamics study revealed good Nernst isotherm and Freundlich adsorption models respectively, and the lac dye adsorption processes were both spontaneous and exothermic. The potential interaction of Laccaic acid A with the external environment by electrostatic potential and atomic charge distribution was first explored. With molecular simulation, Laccaic acid A and glycine composed 8 stable complexes. Then, typical hydrogen bonds, bond length, and binding energy, etc. were analyzed. The results revealed lac red on silk and wool fabric mainly depended on the weak hydrogen bonds and van der Waals force which determined the low dye fastness.