Geometry, vibrations and torsional potential of 1-phenyl naphthalene: A combined ab-initio and experimental study

Biswas, Niranjan; Dey, Goutam; Das, Lakshmikanta; Das, Santu; Ruidas, Nabin; Chakraborty, Abhijit

doi:10.1016/j.molstruc.2023.136844

Cited by 1 publication

(1 citation statement)

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“…Our computations show that the phenyl-naphthyl dihedral angle in the optimized molecular structure of TNB equals (60.2 ± 0.2) • . In 1-phenylnaphthalene, the same angle equals (58 ± 4) • [29]. The potential energy surfaces also qualitatively agree (see Figure S1 for the potential surface computed for TNB), suggesting a similar level of conjugation in these molecules.…”

Section: Vaporization and Sublimation Thermochemistrymentioning

confidence: 57%

Phase Transition Thermodynamics of 1,3,5-Tris-(α-naphthyl)benzene: Theory and Experiment

Yagofarov,

Bolmatenkov,

Notfullin

et al. 2024

Molecules

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1,3,5-Tris-(α-naphthyl)benzene is an organic non-electrolyte with notable stability of an amorphous phase. Its glassy and supercooled liquid states were previously studied by spectroscopic and calorimetric methods. Despite the continuing interest in its amorphous state and, particularly, vapor-deposited glasses, the thermodynamic parameters of the vaporization of 1,3,5-tris-(α-naphthyl)benzene have not been obtained yet. Likewise, the reliable evaluation of the thermodynamic parameters of fusion below the melting point, required to establish the thermodynamic state of its glass, is still an unsolved problem. In this work, the heat capacities of crystalline and liquid phases, the temperature dependence of the saturated vapor pressures, fusion and vaporization enthalpies were determined using differential and fast scanning calorimetry and were verified using the estimates based on solution calorimetry. The structural features of 1,3,5-tris-(α-naphthyl)benzene are discussed based on the computations performed and the data on the molecular refractivity. The consistency between the values obtained by independent techniques was demonstrated.

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Section: Vaporization and Sublimation Thermochemistrymentioning

confidence: 57%