✦ LIBER ✦

A theoretical study of SN2O2 isomers

✍ Scribed by Xuefeng Wang; Qi-Zong Qin

Book ID: 108311839
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 102 KB
Volume: 320
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(00)00223-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical study of structural patterns

Theoretical study of structural patterns in CH2OP2isomers

✍ Raluca Septelean; Petronela Maria Petrar; Nemes Gabriela; Jean Escudié; Ioan Sil 📂 Article 📅 2010 🏛 Springer-Verlag 🌐 English ⚖ 286 KB

A theoretical study of steric effects in

A theoretical study of steric effects in SN2 reactions

✍ Frank Jensen 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 453 KB

The gas phase reaction of chloride ion with alkyl chlorides (methyl, ethyl, propyl, i-propyl,/-butyl, t-butyl and neo-pentyl ) has been studied by ab initio methods. Geometries of stationary points along the reaction coordinate have been optimized at the MP2/6-31 G\* level of theory and improved ene

Structures and stabilities of C3H4O+˙ is

Structures and stabilities of C3H4O+˙ isomers: A G2 theoretical study

✍ Michael L. McKee; Leo Radom 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 577 KB

Six stable isomers and two transition structures were characterized on the C3H,0+' potential energy surface using the G2 procedure. Heat capacity corrections were made to allow the direct calculation of heats of formation at 1298 K. The most stable isomer is the methylketene radical cation (1, AH, 2

Theoretical study of I2O

✍ Igor Novak 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB 👁 2 views

We present high-level density functional calculations (DFT) on the unknown I 2 O molecule. The results suggest that the compound may be sufficiently stable for detection and synthesis. Our results also suggest that the DFT method is a reliable and computationally cheap alternative to G2, for estimat

A theoretical study of protonated N2O

✍ Mark Vincent; Ian H. Hillier 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 208 KB

Ab initio MO calculations predict the preferred site of protonation of NzO to be at the oxygen atom, and yield a structure of N?OH+ and protonation energies in excellent accord with experiment.

A theoretical study of HClO3 isomers

✍ Celeste M. Rohlfing 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 394 KB

Ab initio quantum chemical calculations on normal and hypervalent structures of the HC10 3 species have been performed. Four minima were located at the MP2/6-31G(d) level, after many connectivities were investigated. Geometries and frequencies were determined at the QCISD/6-311G(2d, 2p) level. Singl