On the Relevance of Considering the Intermolecular Interactions on the Prediction of the Vibrational Spectra of Isopropylamine Abstract The effects of implicitly considering the effects of hydrogen bonding on the molecular properties, such as vibrational frequencies, were inferred on the basis of DFT calculations. Several clusters of isopropylamine were assembled and theoretically characterized. The results…

Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol. Abstract Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was…

Exploring C H•••O hydrogen bonds in dihydrocoumarin from combined vibrational spectrocopy and DFT calculations Abstract The complete vibrational spectra assignment of dihydrocoumarin is performed through a combined vibrational spectroscopy and DFT calculations approach. To provide effective information, vibrational analysis was also performed for α-pyrone and coumarin related systems. The presence of extra components in the…

On the effects of Gaussian program version and SCRF defining parameters: isopropylamine as a case study. Abstract The present study reports a performance evaluation of the new Gaussian program version G09 relatively to the previous one in what concerns the SCRF formalism. The potential improvements achieved by changing program version and other SCRF defining parameters…

Solid-state vibrational spectroscopic investigation of cocrystals and salt of indomethacin. Abstract Knowledge and control of the solid forms of active pharmaceutical ingredients are important aspects of drug development in the pharmaceutical industry. In this paper, the process of the molecular self-assembly of saccharin cocrystals and the 2-amino-5-methylpyridine salt of indomethacin, in terms of the hydrogen…