𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene

✍ Scribed by L�pez, Ram�n; Sordo, Jos� A.; Sordo, Tom�s L.; von Ragu� Schleyer, Paul

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
366 KB
Volume
17
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio molecular orbital theory has been used to study the mechanism of the formation of C,H, ' from the reaction of CH,+ with acetylene. The highest level geometry optimizations and frequencies were computed at MP2-FC/6-31G* * ; single point energies of all the critical structures were computed to the MP4-FC/6-3lG**//MP2-FC/6-3lG** theory level. One of the three alternative transition structures leading to the formation of C,H,+ gives the cyclopropenyl cation and the other two the propargyl cation. The proportions of C,H2D+ and C ?HD,+ obtained when CD,' reacts with acetylene, and the composite nature of the metastable peak observed for the [C,H,l+ + [C,H,l+ + H, fragmentation are explained by assuming a different degree of deuterium scrambling depending on the energy of the system. 0 1996 by John Wiley & Sons, Inc. constant of 1.15 X lo9 cm3/s were determined?

📜 SIMILAR VOLUMES

Ab initio study of the reaction of CHO+
Ab initio study of the reaction of CHO+ with H2O and NH3
✍ L�pez, R.; Del R�o, E.; Men�ndez, M. I.; Sordo, T. L. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 352 KB

An MP4 full,SDTQ r6-311qqG d,p rrMP2 full r6-311qq Ž . G d,p ab initio study was performed of the reactions of formyl and isoformyl cations with H O and NH , which play an important role in flame and 2 3 interstellar chemistries. Two different confluent channels were located leading to CO q H O q r

An ab initio study of the structures and
An ab initio study of the structures and energetics of CH3OCl and CH3ClO
✍ Joseph S. Francisco 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 259 KB 👁 1 views

The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo

Ab initio study on the reaction of Y+ +
Ab initio study on the reaction of Y+ + NH3 → Y+ NH + H2
✍ Song Ye; Shushan Dai 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 392 KB 👁 1 views

The reaction Y + + NH, + Y'NH + H, was theoretically investigated by ab initio MO methods. Two possible pathways (1-1 H, loss and 1-2 H, loss) on the singlet potential energy surface and reaction mechanism were examined and discussed. The singlet and triplet PESs of this reaction system were compare

Ab-initio study of initial atmospheric o
Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes
✍ Garc�a-Cruz, Isidoro; Ruiz-Santoyo, M. E.; Alvarez-Idaboy, J. Ra�l; Vivier-Bunge 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 290 KB 👁 1 views

Second-order, Møller᎐Plesset MP2 -unrestricted Hartree᎐Fock ## Ž . calculations with full geometry optimization in the 6-31G d, p basis set were carried out to study the initial atmospheric oxidation reactions of alkanes. All structures in the initial hydrogen abstraction reaction by an OH radica

A Theoretical Study of the Reductive Eli
A Theoretical Study of the Reductive Elimination of CH3EH3 from cis-[Pt(CH3)(EH3)(PH3)2] (E = Si, Ge) in the Presence of Acetylene
✍ Ariana Beste; Gernot Frenking 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 German ⚖ 287 KB

The reaction mechanism of the elimination of CH 3 EH 3 from the platinum complexes cis-[Pt(CH 3 ) (EH Der alternative Mechanismus u È ber eine direkte Dissoziation aus dem Intermediat mit Koordinationszahl fu È nf hat eine ho Èhere Aktivierungsschwelle. Die berechneten Aktivierungsenergien der Model

Ab initio study of the reaction mechanis
Ab initio study of the reaction mechanism of water dissociation into the ionic species OH− and H3O+
✍ R. Cárdenas; J. Lagúnez-Otero; A. Flores-Rivero 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 1 views

A reaction mechanism of water dissociation is proposed where solvent effects are accounted for via a minimum stable model that considers the interaction of Ž . five water molecules. It is based on the fully self-consistent field SCF optimized structures of the reactant, product, and transition state