Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

“…Mat.) is in good agreement with the one recently reported at the B3LYP/6-311++G(d,p) level [22] and does not present large deviations from the CASTEP geometry. Table 1 also evidences the effect of crystal packing on the dihedral angles of aldehyde and phenyl groups.…”

“…The crystal structure of 4-phenylbenzaldehyde has been addressed in a comprehensive crystallographic, spectroscopic and computational study of C-H···O hydrogen bonds [21]. More recently, the complete assignment of infrared and Raman spectra has been proposed based on discrete discrete DFT calculations [22]. These works try to describe the vibrational spectra of the crystal through discrete calculations, either by choosing the simpler and most common "isolated molecule" approach [22] or by using several "dimer associations" to represent the possible interactions in the crystal [21].…”

“…More recently, the complete assignment of infrared and Raman spectra has been proposed based on discrete discrete DFT calculations [22]. These works try to describe the vibrational spectra of the crystal through discrete calculations, either by choosing the simpler and most common "isolated molecule" approach [22] or by using several "dimer associations" to represent the possible interactions in the crystal [21]. Hence, 4-phenylbenzaldehyde is a suitable subject to test the "computational spectroscopy" approach to molecular crystals using periodic calculations.…”

“…118-128 cm −1 , from which a phenyl torsional barrier of ca. 4000 cm −1 is derived, and the identification of the collective mode involving the antitranslational motion of CH···O bonded pairs, a hallmark vibrational mode of systems where C-H···O contacts are an important feature.Molecules 2020, 25, 1374 2 of 12 DFT calculations [22]. These works try to describe the vibrational spectra of the crystal through discrete calculations, either by choosing the simpler and most common "isolated molecule" approach [22] or by using several "dimer associations" to represent the possible interactions in the crystal [21].…”

“…Molecules 2020, 25, 1374 2 of 12 DFT calculations [22]. These works try to describe the vibrational spectra of the crystal through discrete calculations, either by choosing the simpler and most common "isolated molecule" approach [22] or by using several "dimer associations" to represent the possible interactions in the crystal [21].…”