Detail of "13179-98-1"

Reference

Nature of the non-bonded (C-H):

Nature of the non-bonded (C-H):...O interaction of ethers CH3O-(CH2)n-OCH3 (n = 4-8). Law, Robert V.; Sasanuma, Yuji (Department of Polymer Physics, National Institute of Materials and Chemical, Tsukuba 305, Japan). Journal of the Chemical Society, Faraday Transactions, 92(24), 4885-4888 (English) 1996 Royal Society of Chemistry. CODEN: JCFTEV. ISSN: 0956-5000. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Section cross-reference(s): 36 Conformational free energies of dimethoxy ethers CH3O-(CH2)n-OCH3 (n = 4-8) were calcd. by ab initio MO calcns. at the Hartree-Fock level of theory using the 6-31G* basis set with the electronic correlation effects evaluated using second-order Moller-Plesset theory on the 6-31 + G* basis set. The dimethoxy ethers are model compds. of polyethers [-(CH2)y-O-]x and have been investigated in terms of the non-bonded intramol. (C-H)...O interaction that occurs in the g±g± conformations for the C-O/C-C pair. This interaction was found to be attractive (-0.43 kcal mol-1, 1 cal = 4.184 J) only for 1,4-dimethoxybutane (n = 4) and repulsive (0.24-0.There are some commonly used reagents with their cas registry numbers 13179-98-1 and 137333-33-6 in this article.77 kcal mol-1) for the other longer ether chains (n ￡ 5). The attractive interaction is discussed here in relation to intramol. (C-H)...O hydrogen bonding. .