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Ab initio calculations of the structure and inversion barriers of chloramide, H2NCl, and N-chloro-N-methylmethanamine, (CH3)2NCl

โœ Scribed by L.S. Khaikin; O.E. Grikina; M.Alcolea Palafox; L.V. Vilkov


Book ID
114142518
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
506 KB
Volume
417
Category
Article
ISSN
0166-1280

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Ab Initio Calculations of the Rotational
โœ Joseph J. BelBruno ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 139 KB ๐Ÿ‘ 2 views

The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58ะŠ and 89.32ะŠ, respectively. The barriers