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Using a slow evaporation solution growth (SEST) approach, the organic non-linear optical single crystal of Bromophenylaminiummethanedicarboxylate (BPAMDC) was created and analyzed using SCXRD. The crystallographic investigation revealed that the hydrogen bonding contacts (N–H…O) between methanedicarboxylate anions and bromophenylaminium cations which is responsible for the stable crystal structure of BPAMDC. Multiple intermolecular contacts, thoroughly examined using Hirshfeld surface analysis. The B3LYP/6 optimized HOMO-LUMO energies and molecular structure by applying DFT calculations using the 6-311++G (d,p) basis set. Furthermore, the Mulliken charge population analysis can acquire the charge distributions of numerous atoms under investigation. The first and second-order hyperpolarizability values and the microscopic sources of NLO features are investigated in some quantum chemistry studies. The BPAMDC crystal is acceptable for NLO applications, as indicated by the electrical band gap and the first and second order hyperpolarizability values derived by calculations.

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Experimental and Theoretical Approaches to Structural and NLO Properties of a Bromophenylaminiummethanedicarboxylate Single Crystal

  • 会议论文

  • 发表日期：

    2026年

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  • K. S. Manoj,
  • K. Kaviya,
  • K. Nithya,
  • M. Tamilelakkiya

摘要

Using a slow evaporation solution growth (SEST) approach, the organic non-linear optical single crystal of Bromophenylaminiummethanedicarboxylate (BPAMDC) was created and analyzed using SCXRD. The crystallographic investigation revealed that the hydrogen bonding contacts (N–H…O) between methanedicarboxylate anions and bromophenylaminium cations which is responsible for the stable crystal structure of BPAMDC. Multiple intermolecular contacts, thoroughly examined using Hirshfeld surface analysis. The B3LYP/6 optimized HOMO-LUMO energies and molecular structure by applying DFT calculations using the 6-311++G (d,p) basis set. Furthermore, the Mulliken charge population analysis can acquire the charge distributions of numerous atoms under investigation. The first and second-order hyperpolarizability values and the microscopic sources of NLO features are investigated in some quantum chemistry studies. The BPAMDC crystal is acceptable for NLO applications, as indicated by the electrical band gap and the first and second order hyperpolarizability values derived by calculations.