𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of the complexation of benzene with ammonium cations

✍ Scribed by Jin Yong Lee; Sang Joo Lee; Hyuk Soon Choi; Seung Joo Cho; Kwang Soo Kim; Tae-Kyu Ha

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
369 KB
Volume
232
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Complexes of benzene with ammonium cations (Me,H(4_ n)N + for n = 0-4) were studied using ab i nitio calculations with electron correlation included. The most stable structures and binding energies of the complexes are reported. The calculated binding energies are in good agreement with experiment. Two types of NH-aromatic g and CH-aromatic ~ interactions, which are important in biological systems, are responsible for the binding. From analysis of the structures and energies, the ~-0"* throughspace interactions are seen to be significant in both types of NH-~ and CH-g interactions.

πŸ“œ SIMILAR VOLUMES

Ab initio study of the hypermagnesium Mg
Ab initio study of the hypermagnesium Mg2O+ and Mg3O+ cations
✍ Alexander I. Boldyrev; Jack Simons; Paul von R. Schleyer πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 529 KB

The geometries and vibrational frequencies of MgO +, Mg2 O+, and Mg3 O+ were calculated using high level ab initio and density functional theories. Mg20 + (D~h, 2E~ ) is linear while the planar T-shaped (C2v, 2B2) and Y-shaped (C2v, 2Aj ) Mg30 + structures are essentially degenerate. MgO Γ·, Mg20 + a

Ab initio study of the (COS)+2 complex
Ab initio study of the (COS)+2 complex
✍ Michael L. McKee πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 351 KB

The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen

Ab Initio Study of the Electronic Spectr
Ab Initio Study of the Electronic Spectrum of the SiO+ Cation
✍ Z.-L. Cai; J.P. FranΓ§ois πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 152 KB

The potential energy curves of the SiO Ο© cation for the low-lying electronic states, correlating to the first two lowest dissociation channels (Si Ο© ( 2 P u ) Ο© O( 3 P g ) and Si Ο© ( 2 P u ) Ο© O( 1 D g )), have been calculated at the internally contracted multireference configuration interaction (CM

Ab initio study of AgNH3 and its cation
Ab initio study of AgNH3 and its cation
✍ H.-H. Ritze; W. Radloff πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 375 KB

Ab initio calculations are performed for AgNH 3 and Ag+NH3 at the MP2 level of theory. The equilibrium structures show C3v symmetry, the Ag-NH 3 (Ag+-NH3) stabilization energy is 0.20 eV (2.00 eV). The frequencies of the silver-ammonia stretching and bending vibrations are calculated. The theoretica