Experimental and density functional theoretical study of the effects of chemical vapours on the vibrational spectra of nickel phthalocyanine thin films

Thin films of fluorinated 3d-metal phthalocyanines as chemical sensors of ammonia: An optical spectroscopy study

“…To this end, various optical spectroscopy techniques, both electronic (e.g., UV-vis absorption and fluorescence) and vibrational, are widely employed [18][19][20][21][22][23][24][25]. Since the vibrational spectroscopy techniques (IR and Raman) are sensitive to very tiny changes of the structure and environment at the molecular level, they are particularly useful for the study of relatively weak binding interactions between MPc substrate and chemical analytes [26][27][28][29]. The IR absorption spectroscopy can also be employed for identification of the MPc polymorphs [30][31][32].…”

“…On the other hand, modern quantum chemical (typically, density functional theory, DFT) calculations complement experiment in a very efficient way: viz., they provide valuable information concerning the structure of complexes of the adsorbed molecules (phthalocyanine-chemical analyte), their vibrational spectra, etc [27,28,33]. E.g., DFT calculations were used to calculate energies of formation and charge transfer properties of the complex of an analyte (methanol and ammonia) and ZnPc [27].…”

Synthesis of branched alkoxy side chains containing phthalocyanine derivates and their application in mass sensitive QCM sensors

“…This relationship is explained by the strength of the hydrogen bond, namely, by the affinity between the phenols and phthalocyanine active layers. In another work, for the understanding of the interaction mechanism between NiPc and various basic/acidic vapours vibrational spectroscopy (IR and Raman) and X-ray diffraction techniques were used [28]. Experimental studies have been supported by DFT calculation.…”

The role of hydrogen bonding in the sensitivity of QCM sensors: A spectroscopic study on tosylamido phthalocyanines

“…They are employed in a wide range of applications from chemical sensors and electronics to various optical uses [1][2][3][4][5][6][7]. Although phthalocyanines and their derivatives have been studied intensively for many decades, the synthesis of new Pc derivatives is still a topic of high interest, because of the possibility to tailor the physicochemical properties through a modification of the central atom and the substituents towards the needs of the intended application.…”

“…Vibrational spectroscopy, especially attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR), serves as a suitable technique for the determination of the structure of phthalocyanine thin layers and for the understanding of the analyte-Pc interaction on the molecular level [3,15,16].…”