カプサイシン（8-メチル-N-バニリル-6-ノネンアミド）のDFT法によるFTIRスペクトル、NBO、HOMO-LUMOエネルギー、NLOおよび熱力学的特性の解析
A computational and spectroscopic characterization of capsaicin (8-methyl-N-vanillyl-6-nonenamide) was performed using DFT at the B3LYP/6-311++G(d,p) level. Solid-phase FTIR spectra recorded over 4000–400 cm⁻¹ were compared with theoretically derived vibrational frequencies; scaled harmonic values showed close agreement with experimental data. Natural bond orbital (NBO) analysis revealed intramolecular charge transfer (ICT) through electron density in σ* and π* antibonding orbitals, supported by second-order delocalization energies E(2). Hyperconjugative interactions and weak intramolecular hydrogen-bond-like contacts were identified as contributors to molecular stability. Dipole moment, polarizability, and hyperpolarizability were computed to assess nonlinear optical (NLO) potential. Temperature-dependent thermodynamic parameters—heat capacity, entropy, and enthalpy—were also derived. This study does not involve molecular hydrogen (H2) research.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/25813174