@article {BASHIRI2021111451,
	title = {Matrix isolation spectroscopy and conformational analysis of epichlorohydrin in solid parahydrogen},
	journal = {Journal of Molecular Spectroscopy},
	volume = {378},
	year = {2021},
	pages = {111451},
	abstract = {Fundamental vibrational modes of epichlorohydrin have been characterized in a solid parahydrogen matrix at 4.3 K using FTIR spectroscopy. All three stable conformations of epichlorohydrin, gauche-I, gauche-II and cis, were identified in the infrared spectra. The effect of chlorine isotopic substitution was also observed in the ν19 and ν20 vibrational modes, which correspond to the C-C-Cl bending and C-Cl stretching motions, respectively. The relative populations of three conformers of this molecule in parahydrogen have been experimentally determined from three well-separated fundamental modes (ν7,ν16 and ν18), and compared with Boltzmann populations derived from quantum chemical calculations at various temperatures. The analysis suggests that relative conformer population ratio of gauche-I:gauche-II:cis is ~65\%:~24\%:~11\% in solid parahydrogen at 4 K. This population agrees well with the equilibrium Boltzmann distribution at room temperature, which indicates that the conformational population is preserved during the cooling process in which the epichlorohydrin molecules are trapped in solid parahydrogen.},
	keywords = {conformational analysis, Infrared spectroscopy, Matrix isolation spectroscopy, Parahydrogen matrix},
	issn = {0022-2852},
	doi = {https://doi.org/10.1016/j.jms.2021.111451},
	url = {https://www.sciencedirect.com/science/article/pii/S0022285221000357},
	author = {Termeh Bashiri and Brendan Moore and Pavle Djuricanin and Takamasa MOMOSE}
}
@article {1592,
	title = {Conformational stability, molecular structure, and intramolecular hydrogen bonding of thenoyltrifluoroacetone},
	journal = {J. Theor. Comput. Chem.},
	volume = {5},
	number = {3},
	year = {2006},
	note = {ISI Document Delivery No.: 098FUTimes Cited: 3Cited Reference Count: 52Tayyari, Sayyed Faramarz Nekoei, Abdo-Reza Vakili, Mohammad Hassanpour, Masoud Wang, Yan Alexander},
	month = {Sep},
	pages = {647-664},
	type = {Article},
	abstract = {<p>Complete conformational analysis of all possible keto and enol forms of thenoyltrifluoroacetone (TTFA) was carried out using density functional theory with the B3LYP functional and the 6-31G**, 6-311G**, and 6-311++G** basis sets. In addition, the geometries and energies of the four most stable chelated conformers and their corresponding open structures were obtained at the MP2/6-31G** level of theory. The energy differences between the four stable chelated enol conformers, in the gas phase, calculated at the B3LYP levels are negligible. However, calculations at the MP2 level indicate that the B2 conformer (the hydroxyl group in the -CF3 side) is significantly more stable than others, in agreement with the X-ray diffraction results. The calculated intramolecular hydrogen bond (IHB) energy E-HB and the strength of the bond have been compared, and an imperfection in the prevalent method of evaluating E-HB has been perceived. The IHB of TTFA was compared with those in several beta-dicarbonyls.</p>},
	keywords = {ACETYLACETONE, beta-diketone, BETA-DIKETONES, conformational analysis, CRYSTAL-STRUCTURE, EQUILIBRIUM CONSTANTS, INFRARED-SPECTRA, intramolecular hydrogen bond, KETO-ENOL-TAUTOMERISM, nuclear magnetic resonance, PROTON CHEMICAL, SHIFTS, SYNERGISTIC EXTRACTION, thenoyltrifluoroacetone, VIBRATIONAL ASSIGNMENT},
	isbn = {0219-6336},
	url = {<Go to ISI>://000241507200011},
	author = {S. F. Tayyari* and A.-R. Nekoei and Vakili, M. and Hassanpour, M. and Wang, Y. A.}
}
