✦ LIBER ✦

Ab initio study of structure and stability of the dimer (LiBeH3)2. Alternative configurations with mono- and bi-nuclear anions

✍ Scribed by L.P. Sukhanov; A.I. Boldyrev; O.P. Charkin

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 415 KB
Volume: 97
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)80511-9

No coin nor oath required. For personal study only.

✦ Synopsis

The structure and stability of different conii$wrations of the (LiBeHs):! dimer are calculA:ed within the Hartrw-Fock -Roothaan method using STOJG and double-zeta basis sets. The structure widt a diboran-like anion [Be2H6]* and IW\'O bridge Li+cations is favoured. The four nearest con@urstions are =lO-15 teal/mole hisher. A possible inrmmolecular rearmngcment is discussed.

📜 SIMILAR VOLUMES

Ab initio study of structure, stability

Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11

✍ Christoph Kölmel; Gottfried Palm; Reinhart Ahlrichs; Michael Bär; Alexander I. B 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 464 KB

Equilibrium geometries of PFs (D& PF; (Oh) and PIF: (Did and Dbb) were determined on the SCF level employing extended basis sets. Total energies of anions and the corresponding neutral systems were calculated. The anions PF; and P2 FL are stable with respect to dissociation into PFs+ F-(92.6 kcal/mo

Mono- and bi-nuclear pentacarbonyl compl

Mono- and bi-nuclear pentacarbonyl complexes of chromium, molybdenum and tungsten with the anion radicals of 2,1,3-benzoxadiazole, 2,1,3-benzothiadiazole and 2,1,3-benzoselenadiazole

✍ Wolfgang Kaim 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 537 KB

ChemInform Abstract: Ab initio Structure

ChemInform Abstract: Ab initio Structure Determination and Rietveld Refinement of Bi10Mo3O24 the Member (n = 3) of the Bi2n+4MonO6(n+1) Series.

✍ J. Galy; J. Hernandez-Velasco; A. R. Landa-Canovas; E. Vila; A. Castro 📂 Article 📅 2009 🏛 John Wiley and Sons ⚖ 16 KB 👁 3 views

ChemInform Abstract: Ab initio Study of

ChemInform Abstract: Ab initio Study of the Structure and Stability of Thiocarbonates, Thiosilicates, Thionitrates, Thiophosphates, Thioborates, and Thioaluminates L2AS3 and MAS3 (L: Li and Na; M: Be and Mg; A: C, Si, N+, P+, B-, and Al-).

✍ D. O. Charkin; M. L. McKee; O. P. Charkin 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 28 KB 👁 3 views

ChemInform Abstract: Ab initio Study of

ChemInform Abstract: Ab initio Study of the Structure and Stability of L2AO3 and MAO3 Carbonates, Silicates, Nitrates, Phosphates, Borates, and Aluminates (L: Li and Na; M: Ba and Mg; and A: C, Si, N+, P+, B-, and Al-).

✍ D. O. Charkin; M. L. McKee; O. P. Charkin 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 29 KB 👁 3 views

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 ·B2H6. Ab initio MO study

✍ Alexander M. Mebel; Djamaladdin G. Musaev; Keiji Morokuma 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 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\