𝔖 Bobbio Scriptorium
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Origin of the dimerization energy of BH3 to B2H6

✍ Scribed by M. Gelus; R. Ahlrichs; V. Staemmler; W. Kutzelnigg

Book ID
103008882
Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
235 KB
Volume
7
Category
Article
ISSN
0009-2614

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✦ Synopsis

Reccivccl G October 1970

The Hartrcc-Fock :md correlxtion cnerb~ contributions to the dinicrizntion energy of BIi:j h:ivc been calculated :IS 8.1 and 16.8 kcal/mole. respectively. The lnttcr is mninlv due to the incrensc in the number of p:Grs of nmrcst ncighhour bonds. WC estimate the dimerizntion cncrgv ;IL X P 5 kc:~l/molc.

πŸ“œ SIMILAR VOLUMES

An alternative mechanism of BH2SH format
An alternative mechanism of BH2SH formation in the reaction of B2H6 with SH2: concerted elimination of BH3 and H2 from H2S Β·B2H6. Ab initio MO study
✍ Alexander M. Mebel; Djamaladdin G. Musaev; Keiji Morokuma πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 411 KB

An alternative mechanism of mercaptoborane, BH,SH, formation is proposed for the reaction of BzHs with SH2. It involves concerted elimination of BH3 and H2 from the H2SB2Hs complex and the highest energy on the pathway relative to SH, + B2H6 is 27.4 kcal/mol at MP4(SDTQ)/6-31 +G(2d, p)//MP2(FULL)/6\