𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio molecular dynamics investigations on the SN2 reactions of OH− with NH2F and NH2Cl

✍ Scribed by Feng Yu; Lei Song; Xiaoguo Zhou

Book ID
116379982
Publisher
Elsevier
Year
2011
Tongue
English
Weight
547 KB
Volume
977
Category
Article
ISSN
2210-271X

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab Initio direct classical trajectory in
Ab Initio direct classical trajectory investigation on the SN2 reaction of F− with NH2F: Nonstatistical central barrier recrossing dynamics
✍ Feng Yu 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 385 KB 👁 1 views

## Abstract The bimolecular nucleophilic substitution (S~N~2) reaction of F~a~^−^ with NH~2~F~b~ has been investigated with the __ab initio__ direct classical trajectory method. According to our trajectory calculations, a dynamic behavior of nonstatistical central barrier recrossing is revealed. Am

Definitive Ab Initio Studies of Model SN
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F− (X=F, Cl, CN, OH, SH, NH2, PH2)
✍ Jason M. Gonzales; Chaeho Pak; R. Sidney Cox; Wesley D. Allen; Henry F. Schaefer 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB

## Abstract The energetics of the stationary points of the gas‐phase reactions CH~3~X+F^−^→CH~3~F+X^−^ (X=F, Cl, CN, OH, SH, NH~2~ and PH~2~) have been definitively computed using focal point analyses. These analyses entailed extrapolation to the one‐particle limit for the Hartree–Fock and MP2 ener

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 👁 1 views

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