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Theoretical study of the formation of acetylene from two CH fragments

✍ Scribed by M. Raimondi; M. Simonetta; J. Gerratt

Book ID
103020416
Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
623 KB
Volume
77
Category
Article
ISSN
0009-2614

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Ab initio study of the formation of C3H3
Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene
✍ L�pez, Ram�n; Sordo, Jos� A.; Sordo, Tom�s L.; von Ragu� Schleyer, Paul 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 366 KB 👁 2 views

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 compute