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A theoretical study on the structure, internal rotation and heat of formation of the protonated fluoroform cation (CF3H2+)

โœ Scribed by Dong Nam Shin; Kyung-Hoon Jung; Tae-Kyu Ha

Book ID
114142586
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
513 KB
Volume
422
Category
Article
ISSN
0166-1280

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The structures and energies for 16 different [ C,H, 1 + isomers were geometry optimized from ab initio molecular orbital calculations. The global minimum on the [ C,H,] + surface at the MP3/6-31G\* level was found to be the ethynyl cyclopropenylium cation (a), with a penta-1,Miynylium structure (b)