Experimental and computational studies of the structure and vibrational spectra of aminomethyl-dimethyl-phosphine oxide and its [formula omitted] labeled isomer

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-11, Vol.60 (13), p.2993-3000
• Main Authors: Kolev, Tsonko M., Varbanov, Sabi G., Stamboliyska, Bistra A., Hägele, Gerhard, Russeva, Elena D.
• Format: Article
• Language: English
• Subjects: Ab initio MP2 and density functional theory force field; Aminomethyl-dimethyl-phosphine oxide; Aminomethyl-dimethyl-phosphine oxide [formula omitted]; Band assignment; Electronic structure; Vibrational spectra
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2004.02.017

Infrared (4000–100 cm −1) spectra of aminomethyl-dimethyl-phosphine oxide and 15 N -aminomethyl-dimethyl-phosphine oxide have been measured. Geometric parameters (bond distances and angles), net electronic charges and vibrational spectroscopic data of both compounds calculated at various levels of theory (B3LYP/6-31G* and Møeller–Plesset perturbational theory (MP2)/6-31G*) are reported. The theoretical spectral results are discussed mainly in terms of comparison with infrared (4000–100 cm −1) spectral data. Better coincidence was achieved with the frequencies calculated at the MP2/6-31G* level: the standard deviation is 16 cm −1. The calculated isotopic frequency shifts, induced by the 15 N labeling, are in good accordance with the measured ones. Complete vibrational assignment is made with the help of MP2 force field calculations. Data obtained here are used to reassign some of the vibrational frequencies.