𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Conformational analysis of allylamine. An ab initio molecular orbital study

✍ Scribed by James Kao; Jeffrey I. Seeman

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
575 KB
Volume
5
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and eclipsed-CCCH) is the most stable, while TC

( t r a n s -C C N ~~ and cis-CCCN), GE (gauche-CCNLP and eclipsed-CCCH), GC(gauche'-CCNLP and cis-CCCN), and G E (gauche'-CCN~~

and ecZipsed-CCCH) conformations are less stable, respectively, by 0.41, 0.67, 0.92, and 1.14 kcal mol-'. These results are in general consistent with previous experimental results. Rationale for the conformational characteristics and order of stabilities are explored.

πŸ“œ SIMILAR VOLUMES

Ab initio molecular orbital study of 1-f
Ab initio molecular orbital study of 1-fluorosilatrane
✍ G. I. Csonka; P. Hencsei πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 828 KB

## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co

Hyperfine Parameters for Aluminum Hydrid
Hyperfine Parameters for Aluminum Hydride: An ab Initio Molecular Orbital Study
✍ Myrlene Gee; Roderick E Wasylishen πŸ“‚ Article πŸ“… 2001 πŸ› Elsevier Science 🌐 English βš– 141 KB

An extensive ab initio molecular orbital study of the 27 Al nuclear spin-rotation and nuclear quadrupolar coupling constants in aluminum hydride, AlH, has been performed. The 27 Al nuclear spin-rotation constant (C βŠ₯ ), calculated to be approximately 300 kHz, was neglected in a previous analysis of

Cooperative effects in Ξ±-helices: An ab
Cooperative effects in Ξ±-helices: An ab initio molecular-orbital study
✍ P. T. Van Duijnen; B. T. Thole πŸ“‚ Article πŸ“… 1982 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 637 KB

## Abstract Some properties of α‐helices of polyclycine and polyalanine, up to the decapeptide, were investigated by __ab initio__ molecular‐orbital calculations. These helices were found to be unstable relative to the corresponding β€œfully extended chain” conformation. The electric field of helices

Conformational analysis of 4h-1,3,2-benz
Conformational analysis of 4h-1,3,2-benzodioxaphosphorin 2-sulfides with ab initio molecular orbital calculations
✍ Yasuyuki Kurita; Chiyozo Takayama; Mitsuru Sasaki πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 368 KB πŸ‘ 1 views

Among some 2-substituted 4H-1,3,2-benzodioxaphosphorin 2-sulfides, the 2-OMe derivative has the sulfur atom mainly in the quasiequatorial position. On the other hand, the conformation in which the sulfur is quasiaxial is favored in the 2-NHMe and 2-Et derivatives. We have done ab initio molecular or

Ab initio molecular orbital studies for
Ab initio molecular orbital studies for compounds of magnesium
✍ Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 972 KB

## Abstract Using a 6‐311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal