Optical and vibrational properties of 1,2-benzenedicarboxylic anhydride

Abstract

The solvent-induced changes in the optical and spectroscopic properties of 1,2-benzenedicarboxylic anhydride are studied using time dependent Hartree-Fock and density functional theory calculations within the framework of two reaction field procedures. To investigate the influence of the cavity shape, the Onsager reaction field is compared with the polarized continuum model (PCM). It is observed that solvent polarity has noticeable effects on the vibrational properties as well as the linear and nonlinear optical characteristics of the molecule. Furthermore, the Onsager and PCM procedures may lead to contradicted harmonic vibrational frequencies; in the case of the studied molecule the Onsager model predicts the blue-shifted CH stretching band while PCM leads to red-shifted CH stretching mode.

Structure and vibrational assignment of tautomerism of 4-hydroxyquinazoline in gaseous and aqueous phases

“…The present work describes the structural and energetic features of these tautomeric forms and investigates the energetics of 4-HQ tautomers and their relative stability in the gas phase and in water. The solute-solvent interaction was evaluated using the selfconsistent reaction field (SCRF) method with the polarized continuum model (PCM) [20]. In this study, we report DFT/B3LYP and MP2 calculation results on 4-hydroxyquinazoline.…”

Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands

“…On the other hand, different hyperpolarizability values can be observed between the analog complexes (complex 1 -complex 2) due to different substitutions. In conclusion, however applied theory level (including dielectric constant of solvent and solvent modeling approach) influences the calculated magnitude of polarizability and hyperpolarizability values [83,89], within the applied theory level, obtained values indicate a nonlinear optical response ability for these complexes due to their electron donating or accepting capabilities.…”

“…Since given α values are isotropic values, Table 1 also includes anisotropy of the polarizabilities (Δα). α and Δα values can be defined as given by [83] …”

Molecular electric properties of nitrogen heterocycles

“…For further information regarding the static electric properties of heterocyclic compounds refer to our previous studies [41][42][43].…”