Detail of "3744-07-8"

Reference

Ab initio study of H + NF2 ? NF(a) + HF reaction

Ab initio study of H + NF2 ? NF(a) + HF reaction. Guo, Jing-Zhong; Deng, Cong-Hao (Theoretical Chemistry Group, Shandong University, Jinan 250100, Peop. Rep. China). Gaodeng Xuexiao Huaxue Xuebao, 17(12), 1904-1908 (Chinese) 1996 Gaodeng Jiaoyu Chubanshe. CODEN: KTHPDM. ISSN: 0251-0790. DOCUMENT TYPE: Journal CA Section: 67 (Catalysis, Reaction Kinetics, and Inorganic Reaction Mechanisms) Section cross-reference(s): 65, 69 The reaction of H + NF2 ? NF(a) + HF was studied by using ab initio methods. The geometries and frequencies for all species were calcd. at MP2(FULL)/6-31G(d) level of theory. The energies of all species were further calcd. using Gaussian 2 theory. The result implies that the reaction proceeds via an addn.-elimination mechanism on the lowest singlet potential surface. The addn. processes form HNF2 mols. 13967-06-1 and 3744-07-8 which are cas registry numbers are also used here. as the intermediates without barriers. The metastable radical NF(a) is formed by unimol. HF elimination reactions via three-centered transition state. The best estn. of the heat of reaction is -119.4 kJ/mol at 298 K. The energy of the transition state forming NF(a) is 98.4 kJ/mol lower than the reactants. The intermediate HNF2 with an energy of 313.5 kJ/mol lower than the reactants is the lowest point on the potential surface. Since the overall activation energy is neg., the title reaction is expected to be a good chem. source of NF(a) radical which was found exptl. .

Infrared laser spectroscopy of free radicals and ions

Infrared laser spectroscopy of free radicals and ions. II. Analysis of the n1 band of nitrogen difluoride (X2B1). Davies, P. B.; Hamilton, P. 3744-07-8 are also occured in this study. A.; Lewis-Bevan, W.; Russell, D. K. (Dep. Phys. Chem., Univ. Cambridge, Cambridge CB2 1EP, UK). Proc. R. Soc. London, [Ser.] A, 392(1803), 445-55 (English) 1984. CODEN: PRLAAZ. ISSN: 0080-4630. DOCUMENT TYPE: Journal CA Section: 73 (Optical, Electron, and Mass Spectroscopy and Other Related Properties) Almost 300 absorption lines of the n1 fundamental band of NF2(X2B1) were assigned by using high resoln. IR spectroscopy with tunable diode lasers. The spectrum resembles a perpendicular band of a prolate sym. top with Q-branches which have high Ka quantum nos. presenting the most distinguishable features. A combined fit of nearly 100 IR lines and 18 microwave transitions yields a new set of rotational, distortion and spin-rotation parameters for the v1 = 1 level. The band center is 1074.9897(8) cm-1. A preliminary anal. of the n1-n3 Coriolis interaction through the inertial defect is presented. .