Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers
نویسندگان
چکیده
S. G. Stepanian,†,‡ I. D. Reva,‡ E. D. Radchenko,‡ M. T. S. Rosado,§ M. L. T. S. Duarte,§ R. Fausto,| and L. Adamowicz*,† Department of Chemistry, UniVersity of Arizona, Tucson, Arizona 85721, Institute for Low Temperature Physics and Engineermg, National Academy of Sciences of Ukraine, 47 Lenin AVenue, KharkoV 310164 Ukraine, Department of Chemistry, Faculty of Science, lJniVersity of Lisbon, R. Ernesto de Vasconcelos, ed. C1 1700 Lisboa, Portugal, and Department of Chemistry, UniVersity of Coimbra, P-3049 Coimbra, Portugal
منابع مشابه
Quantum free energies of the conformers of glycine on an ab initio potential energy surfacey
The torsional path integral Monte Carlo (TPIMC) technique is used to study the five lowest-energy conformers of glycine. The theoretical method provides an anharmonic and quantum-mechanical description of conformational free energy and is used for the first time with an ab initio potential energy surface. The 3-dimensional torsional potential energy surface of glycine was obtained at the MP2/6-...
متن کاملStructure of isolated 1,4-butanediol: combination of MP2 calculations, NBO analysis, and matrix-isolation infrared spectroscopy.
Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of ...
متن کاملTheoretical and experimental studies of enflurane. Infrared spectra in solution, in low-temperature argon matrix and blue shifts resulting from dimerization.
Theoretical studies are performed on enflurane (CHFCl-CF(2)-O-CHF(2)) to investigate the conformational properties and vibrational spectra. Calculations are carried out at the B3LYP/6-31G(d) level along with a natural bond orbital (NBO) analysis. Experimental infrared spectra are investigated in carbon tetrachloride solution at room temperature and in argon matrix at 12 K. In agreement with pre...
متن کاملConformations of trimethyl phosphite: a matrix isolation infrared and ab initio study.
The conformations of trimethyl phosphite (TMPhite) were studied using matrix isolation infrared spectroscopy. TMPhite was trapped in a nitrogen matrix using an effusive source maintained at two different temperatures (298 and 410 K) and a supersonic jet source. The experimental studies were supported by ab initio computations performed at the B3LYP/6-31++G** level. Computations identified four ...
متن کاملMatrix isolation FTIR spectroscopic and theoretical study of 3,3-dichloro-1,1,1-trifluoropropane (HCFC-243).
The molecular structure and infrared spectrum of the atmospheric pollutant 3,3-dichloro-1,1,1-trifluoropropane (HCFC-243) were characterized experimentally and theoretically. The theoretical calculations show the existence of two conformers, with the gauche (G) and trans (T) orientation around the HCCC dihedral angle. Conformer G was calculated to be more stable than form T by more than 10 kJ m...
متن کامل