𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum Chemical Characterization of the Structural and Energetic Properties of HCN−BF 3

✍ Scribed by Phillips, James A.; Cramer, Christopher J.

Book ID
127256092
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
257 KB
Volume
1
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structural and Energetical Characterizat
Structural and Energetical Characterization of the Methylbutadiene–Fe(CO)3 Isomers and Related Reactive Intermediates with Quantum Chemical Methods
✍ Anja Pfletschinger; Hans-Günther Schmalz; Wolfram Koch 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 641 KB

A theoretical investigation of isoprene-Fe(CO) 3 ( ), (E)-1,3-experimental facts. This leads to a better mechanistic understanding of the chemistry of acyclic butadiene-Fe(CO) 3 pentadiene-Fe(CO) 3 (3), (Z)-1,3-pentadiene-Fe(CO) 3 (4), and reactive intermediates derived from these complexes complexe

The structure and energetics of the HCN
The structure and energetics of the HCN → HNC transition state
✍ Timothy J. Lee; Alistair P. Rendell 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 644 KB

The optimum geometries and quadratic force constants of HCN, HNC and the transition state connecting them have been determined at the single and double excitation coupled<luster (CCSD) and CCSD(T) levels of theory. Energy differences were evaluated using the CCSD and CCSD(T) methods in conjunction w