Theoretical study of optoelectronic properties of the molecule 2-cyano-3-[4-(diphenylaminophenyl] acrylic acid
作者: C. FonkemG. W. EjuhF. Tchangnwa NyaR. A. Yossa KamsiJ. M. B. Ndjaka
刊名: Journal of the Iranian Chemical Society, 2020, Vol.17 (3), pp.533-543
来源数据库: Springer Nature Journal
DOI: 10.1007/s13738-019-01790-4
关键词: Dye-sensitized solar cellsElectric susceptibilityOptoelectronicThermodynamic properties
原始语种摘要: 2-Cyano-3-[4-(diphenylaminophenyl]acrylic acid is one of the most important dyes used in DSSC. In this work, the RHF and DFT (B3LYP and WB97XD methods along with the 6-31+G** have been used to study the structural, optoelectronic and thermodynamic properties of the 2-cyano-3-[4-(diphenylaminophenyl]acrylic acid. The dipole moment (, polarizability (, anisotropy of polarizability (Δ, hyperpolarizability (, HOMO and LOMO energy, energy gap (, dielectric constant (, electric susceptibility (, refractive index ( and thermodynamic properties of this molecule have been calculated using the same levels of theory. The entropy and enthalpy have also been calculated. In order to understand the vibrational analysis of our system, the IR and RAMAN frequencies were calculated and described. The dipole...
全文获取路径: Springer Nature  (合作)
影响因子:1.467 (2012)

  • acrylic acid 丙烯酸
  • properties 道具
  • optoelectronic 光电子的
  • study 学习
  • calculated 计算的
  • dielectric 电介质
  • molecule 分子
  • cyano 表示深蓝
  • enthalpy 
  • refractive 折射率