FTIR spectroscopic and quantum chemical studies on hydantoin
Makaleler > Tam Makale · 2012
Yazarlar: Gulce Ogruc Ildiz, Ismail Boz, Ozan ÜNSALAN
OPTICS AND SPECTROSCOPY, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2012, cilt 112, ss 665-670
DOI: 10.1134/s0030400x12050062
Özet
In this study the geometry optimization of monomeric and dimeric forms (D1, D2, and D3) of hydantoin molecule were done using DFT method employing 6-31++G(d, p) basis set. Harmonic and anharmonic wavenumbers and infrared intensities were computed at the same theory level. Experimental IR spectrum was recorded in the region 400-4000 cm(-1). It has also been characterized by 1H and 13C NMR spectrum. The hydrogen bond (HB) interaction of hydantoin was analyzed via dimers of hydantoin. Detailed vibrational wavenumber shifts and all vibrational mode analyses were reported. Total energy distributions (TED, %) calculations were done to characterize the fundamentals.