✦ LIBER ✦

Ab initio MO studies on the isomers of Si2BH3

✍ Scribed by G. Subramanian; Eluvathingal D. Jemmis; Bharatam V. Prasad

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 459 KB
Volume: 217
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1375-q

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio molecular orbital calculations at the QCISD (T) /6-3 1 G* level on the isomers of Si2BH3 indicate the global minimum to be a hydrogen-bridged structure with 2x electron delocalization and planar tetra coordination around boron. Disilaborirene, analogous to borirene, lies slightly higher in energy than the global minimum. In contrast to borylethyne, disilaborylethyne was found to be a higher-order stationary point. Cyclic delocalization and divalency on silicon tend to stabilize the isomers, while multiple bonding involving silicon is not favoured. Isomers predicted using the diagonal relationship between boron and silicon retain similar relative energies.

📜 SIMILAR VOLUMES

ChemInform Abstract: Ab initio MO Study

ChemInform Abstract: Ab initio MO Study of Diverse Si3H3+ Isomers.

✍ Gantasala Naga Srinivas; Eluvathingal D. Jemmis; Anatoli A. Korkin; Paul von Rag 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 25 KB 👁 2 views

Ab initio MO studies on disilane radical

Ab initio MO studies on disilane radical anion

✍ Tsukasa Tada 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 512 KB

A G1 ab initio MO study of the distonic

A G1 ab initio MO study of the distonic ions H2COSi+ and their isomers

✍ A. Luna; O. Mó; M. Yáñez 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 398 KB

Ab initio molecular orbital calculations at the Gl level have been used to examine the structure and relative stabilities of the H#ZOSi+ molecular ions. Our results show that the two most stable species correspond to a distonic and to a non-d&tonic ion, the former being 6.7 kcal/mol more stable than

The valence isomers of (CH)8 and (SiH)8:

The valence isomers of (CH)8 and (SiH)8: An ab initio MO study

✍ Uwe Versteeg; Wolfram Koch 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 902 KB

The 22 possible valence isomers of the (CH), and (SiH), systems have been studied by ab initio molecular orbital calculations at the MP2/6-31G\*//6-31G\* + ZPE level. Optimized geometries, relative energies, and, for some selected compounds, vibrational frequencies are reported. The systematic diffe

The Radical Cations of Silaketene and Se

The Radical Cations of Silaketene and Several Isomers of [C,H2,Si,O]˙⊕: An Ab Initio MO Investigation

✍ Dr. J. Hrušák; Dr. Ragampeta Srinivas; Prof. Diethard K. Böhme; Prof. Dr. Helmut 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 381 KB 👁 2 views

1.4 equiv Et2Zn (0.4 M ) 1.2 equiv (Me2CHO),Ti 0.2 equiv (2 + ent-2) 'toluene, -25OC, 20 h 100' %ee 4 -80' %ee2 ' i ' l " ' I

Ab initio studies of Ge addimers on the

Ab initio studies of Ge addimers on the Si(100) surface

✍ Q.-M. Zhang; Huimin Cai; Zhenyu Zhang 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 222 KB 👁 2 views

The atomic and electronic structures of Ge dimers adsorbed on top of a Si(100) flat surface has been investigated by first-principles molecular dynamics method. Four high-symmetry configurations have been considered and thoroughly relaxed. The most stable configuration for Ge dimers is found to be o